ISDA: 7FY4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: UUX

IUPAC Name: (5M)-2-benzyl-6-tert-butyl-3-methyl-4-phenyl-5-(1H-tetrazol-5-yl)pyridine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cc2cc(-c3ccccc3)c(-c3nnn[nH]3)cn2)cc1

InChI: InChI=1S/C19H15N5/c1-3-7-14(8-4-1)11-16-12-17(15-9-5-2-6-10-15)18(13-20-16)19-21-23-24-22-19/h1-10,12-13H,11H2,(H,21,22,23,24)

InChI Key: XXTXIQMQLMZMHN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H25 N5

Molecular weight: 383.489

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(5M)-2-benzyl-6-tert-butyl-3-methyl-4-phenyl-5-(1H-tetrazol-5-yl)pyridine
OpenEye OEToolkits	3.1.0.0	2-~{tert}-butyl-5-methyl-4-phenyl-6-(phenylmethyl)-3-(1~{H}-1,2,3,4-tetrazol-5-yl)pyridine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(C)c1nc(Cc2ccccc2)c(C)c(c1c1nnn[NH]1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C24H25N5/c1-16-19(15-17-11-7-5-8-12-17)25-22(24(2,3)4)21(23-26-28-29-27-23)20(16)18-13-9-6-10-14-18/h5-14H,15H2,1-4H3,(H,26,27,28,29)
InChIKey	InChI	1.06	YWCRLYHHKHCFRP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c(Cc2ccccc2)nc(c(c3[nH]nnn3)c1c4ccccc4)C(C)(C)C
SMILES	CACTVS	3.385	Cc1c(Cc2ccccc2)nc(c(c3[nH]nnn3)c1c4ccccc4)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c(nc(c(c1c2ccccc2)c3[nH]nnn3)C(C)(C)C)Cc4ccccc4
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c(nc(c(c1c2ccccc2)c3[nH]nnn3)C(C)(C)C)Cc4ccccc4

Chemical Database Mapping

Database	Reference ID
PubChem	168300874