ISDA: 1PZO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: CBT

IUPAC Name: N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CN(Cc2ccccc2)c2nn[nH]n2)cc1

InChI: InChI=1S/C15H15N5/c1-3-7-13(8-4-1)11-20(15-16-18-19-17-15)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,16,17,18,19)

InChI Key: ZSZANQKJLIZZAT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H13 Cl2 N5

Molecular weight: 334.203

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	N,N-bis(4-chlorobenzyl)-2H-tetrazol-5-amine
OpenEye OEToolkits	1.5.0	N,N-bis[(4-chlorophenyl)methyl]-2H-1,2,3,4-tetrazol-5-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1)CN(c2nnnn2)Cc3ccc(Cl)cc3
SMILES_CANONICAL	CACTVS	3.341	Clc1ccc(CN(Cc2ccc(Cl)cc2)c3n[nH]nn3)cc1
SMILES	CACTVS	3.341	Clc1ccc(CN(Cc2ccc(Cl)cc2)c3n[nH]nn3)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1CN(Cc2ccc(cc2)Cl)c3n[nH]nn3)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CN(Cc2ccc(cc2)Cl)c3n[nH]nn3)Cl
InChI	InChI	1.03	InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-22(15-18-20-21-19-15)10-12-3-7-14(17)8-4-12/h1-8H,9-10H2,(H,18,19,20,21)
InChIKey	InChI	1.03	UOUXILZUBDIWQU-UHFFFAOYSA-N

Chemical Database Mapping