4-[(Z)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile

C16H10FN5S — CID 8826691

IUPAC4-[(Z)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile
SMILESN#Cc1ccc(/C=N\n2c(-c3ccc(F)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H10FN5S/c17-14-7-5-13(6-8-14)15-20-21-16(23)22(15)19-10-12-3-1-11(9-18)2-4-12/h1-8,10H,(H,21,23)/b19-10-
InChIKeyZGZHRMPOXHOAII-GRSHGNNSSA-N
MW323.36 g/mol
LogP3.50
Rot. Bonds3

About 4-[(Z)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile

4-[(Z)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile (PubChem CID 8826691) has the molecular formula C16H10FN5S and a molecular weight of 323.36 g/mol. Its IUPAC name is 4-[(Z)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile
PubChem CID8826691
Molecular FormulaC16H10FN5S
Molecular Weight323.36 g/mol
Exact Mass323.06
IUPAC Name4-[(Z)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile
SMILESN#Cc1ccc(/C=N\n2c(-c3ccc(F)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H10FN5S/c17-14-7-5-13(6-8-14)15-20-21-16(23)22(15)19-10-12-3-1-11(9-18)2-4-12/h1-8,10H,(H,21,23)/b19-10-
InChIKeyZGZHRMPOXHOAII-GRSHGNNSSA-N
XLogP3.50
TPSA69.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[(Z)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile 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

4-[(4-Isopropyl-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858724
4-benzyl-5-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 2056018
3-cyclohexyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858336
4-[(4-Methyl-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858465
4-benzyl-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 752409
5-cyclohexyl-4-{[4-(trifluoromethyl)benzylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 6860262
3-cyclohexyl-4-[(E)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858327
3-cyclohexyl-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858366
4-(1-Benzyl-5-mercapto-1H-[1,2,4]triazol-3-yl)-benzonitrile
CID 9796076
5-phenyl-4-{[(E)-phenylmethylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 6859168
3-phenyl-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5350380
2-[(E)-[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile
CID 162671149

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile?
The IUPAC name of 4-[(Z)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile (CID 8826691) is 4-[(Z)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile?
The canonical SMILES for 4-[(Z)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile is N#Cc1ccc(/C=N\n2c(-c3ccc(F)cc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(Z)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile?
The InChIKey is ZGZHRMPOXHOAII-GRSHGNNSSA-N. The full InChI is InChI=1S/C16H10FN5S/c17-14-7-5-13(6-8-14)15-20-21-16(23)22(15)19-10-12-3-1-11(9-18)2-4-12/h1-8,10H,(H,21,23)/b19-10-.
What are the key properties of 4-[(Z)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile?
4-[(Z)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile has a molecular weight of 323.36 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile is sourced from PubChem (CID 8826691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).