(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide

C12H8ClN7O3 — CID 108853845

IUPAC(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
SMILESN#C/C(=C/Nc1ncn[nH]1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H8ClN7O3/c13-9-2-1-8(20(22)23)3-10(9)18-11(21)7(4-14)5-15-12-16-6-17-19-12/h1-3,5-6H,(H,18,21)(H2,15,16,17,19)/b7-5-
InChIKeyVEZVDHAXXSSVFP-ALCCZGGFSA-N
MW333.70 g/mol
LogP1.82
Rot. Bonds5

About (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide

(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide (PubChem CID 108853845) has the molecular formula C12H8ClN7O3 and a molecular weight of 333.70 g/mol. Its IUPAC name is (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
PubChem CID108853845
Molecular FormulaC12H8ClN7O3
Molecular Weight333.70 g/mol
Exact Mass333.04
IUPAC Name(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
SMILESN#C/C(=C/Nc1ncn[nH]1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H8ClN7O3/c13-9-2-1-8(20(22)23)3-10(9)18-11(21)7(4-14)5-15-12-16-6-17-19-12/h1-3,5-6H,(H,18,21)(H2,15,16,17,19)/b7-5-
InChIKeyVEZVDHAXXSSVFP-ALCCZGGFSA-N
XLogP1.82
TPSA149.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-chloro-5-nitrophenyl)-N'-(1H-1,2,4-triazol-5-yl)oxamide
CID 108513541
(Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide
CID 108859407
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108850125
(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853706
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide
CID 108853734
(Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853883
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108853884
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide
CID 108826590
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide
CID 108853620
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816524
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide
CID 108853678
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108853923

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide (CID 108853845) is (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide is N#C/C(=C/Nc1ncn[nH]1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide?
The InChIKey is VEZVDHAXXSSVFP-ALCCZGGFSA-N. The full InChI is InChI=1S/C12H8ClN7O3/c13-9-2-1-8(20(22)23)3-10(9)18-11(21)7(4-14)5-15-12-16-6-17-19-12/h1-3,5-6H,(H,18,21)(H2,15,16,17,19)/b7-5-.
What are the key properties of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide?
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide has a molecular weight of 333.70 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide is sourced from PubChem (CID 108853845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).