ISDA: 1PZP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: FTA

IUPAC Name: 3-(4-PHENYLAMINO-PHENYLAMINO)-2-(1H-TETRAZOL-5-YL)-ACRYLONITRILE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C(=C\c1nn[nH]n1)\Nc1ccc(Nc2ccccc2)cc1

InChI: InChI=1S/C15H14N6/c1-2-4-13(5-3-1)17-14-8-6-12(7-9-14)16-11-10-15-18-20-21-19-15/h1-11,16-17H,(H,18,19,20,21)/b11-10-

InChI Key: ZTHXPVSTYPTYJA-KHPPLWFESA-N

Physiochemical Descriptor:

Formula: C16 H13 N7

Molecular weight: 303.321

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(2Z)-3-{[4-(phenylamino)phenyl]amino}-2-(2H-tetrazol-5-yl)prop-2-enenitrile
OpenEye OEToolkits	1.5.0	(Z)-3-[(4-phenylazanylphenyl)amino]-2-(2H-1,2,3,4-tetrazol-5-yl)prop-2-enenitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#C\C(=C\Nc2ccc(Nc1ccccc1)cc2)c3nnnn3
SMILES_CANONICAL	CACTVS	3.341	N#C/C(=C/Nc1ccc(Nc2ccccc2)cc1)c3n[nH]nn3
SMILES	CACTVS	3.341	N#CC(=CNc1ccc(Nc2ccccc2)cc1)c3n[nH]nn3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)Nc2ccc(cc2)N\C=C(\C#N)/c3n[nH]nn3
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)Nc2ccc(cc2)NC=C(C#N)c3n[nH]nn3
InChI	InChI	1.03	InChI=1S/C16H13N7/c17-10-12(16-20-22-23-21-16)11-18-13-6-8-15(9-7-13)19-14-4-2-1-3-5-14/h1-9,11,18-19H,(H,20,21,22,23)/b12-11-
InChIKey	InChI	1.03	FLPLCJJGNZGOAW-QXMHVHEDSA-N

Chemical Database Mapping