ISDA: 35WK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DH6

IUPAC Name: (5P)-3-([1,1'-biphenyl]-4-yl)-5-(1H-tetrazol-5-yl)-2,1-benzoxazole

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccc(-c3onc4ccc(-c5nnn[nH]5)cc34)cc2)cc1

InChI: InChI=1S/C20H13N5O/c1-2-4-13(5-3-1)14-6-8-15(9-7-14)19-17-12-16(20-21-24-25-22-20)10-11-18(17)23-26-19/h1-12H,(H,21,22,24,25)

InChI Key: GTHOGQSUCPFPPL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H13 N5 O

Molecular weight: 339.350

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(5P)-3-([1,1'-biphenyl]-4-yl)-5-(1H-tetrazol-5-yl)-2,1-benzoxazole
OpenEye OEToolkits	3.1.0.0	3-(4-phenylphenyl)-5-(1~{H}-1,2,3,4-tetrazol-5-yl)-2,1-benzoxazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	c1c(ccc2noc(c12)c1ccc(cc1)c1ccccc1)c1nnn[NH]1
InChI	InChI	1.06	InChI=1S/C20H13N5O/c1-2-4-13(5-3-1)14-6-8-15(9-7-14)19-17-12-16(20-21-24-25-22-20)10-11-18(17)23-26-19/h1-12H,(H,21,22,24,25)
InChIKey	InChI	1.06	GTHOGQSUCPFPPL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[nH]1nnnc1c2ccc3noc(c4ccc(cc4)c5ccccc5)c3c2
SMILES	CACTVS	3.385	[nH]1nnnc1c2ccc3noc(c4ccc(cc4)c5ccccc5)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)c2ccc(cc2)c3c4cc(ccc4no3)c5[nH]nnn5
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)c2ccc(cc2)c3c4cc(ccc4no3)c5[nH]nnn5