N-[(Z)-1-(4-fluorophenyl)propylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

C20H20FN5OS — CID 7935987

IUPACN-[(Z)-1-(4-fluorophenyl)propylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCC/C(=N/NC(=O)c1ccc(CSc2nncn2C)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H20FN5OS/c1-3-18(15-8-10-17(21)11-9-15)23-24-19(27)16-6-4-14(5-7-16)12-28-20-25-22-13-26(20)2/h4-11,13H,3,12H2,1-2H3,(H,24,27)/b23-18-
InChIKeyCYDSAPKXTTWKQG-NKFKGCMQSA-N
MW397.48 g/mol
LogP3.79
Rot. Bonds7

About N-[(Z)-1-(4-fluorophenyl)propylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

N-[(Z)-1-(4-fluorophenyl)propylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 7935987) has the molecular formula C20H20FN5OS and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[(Z)-1-(4-fluorophenyl)propylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-fluorophenyl)propylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID7935987
Molecular FormulaC20H20FN5OS
Molecular Weight397.48 g/mol
Exact Mass397.14
IUPAC NameN-[(Z)-1-(4-fluorophenyl)propylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCC/C(=N/NC(=O)c1ccc(CSc2nncn2C)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H20FN5OS/c1-3-18(15-8-10-17(21)11-9-15)23-24-19(27)16-6-4-14(5-7-16)12-28-20-25-22-13-26(20)2/h4-11,13H,3,12H2,1-2H3,(H,24,27)/b23-18-
InChIKeyCYDSAPKXTTWKQG-NKFKGCMQSA-N
XLogP3.79
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(Z)-1-(4-fluorophenyl)propylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-fluorophenyl)propylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(Z)-1-(4-fluorophenyl)propylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 7935987) is N-[(Z)-1-(4-fluorophenyl)propylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-fluorophenyl)propylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-fluorophenyl)propylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is CC/C(=N/NC(=O)c1ccc(CSc2nncn2C)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[(Z)-1-(4-fluorophenyl)propylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is CYDSAPKXTTWKQG-NKFKGCMQSA-N. The full InChI is InChI=1S/C20H20FN5OS/c1-3-18(15-8-10-17(21)11-9-15)23-24-19(27)16-6-4-14(5-7-16)12-28-20-25-22-13-26(20)2/h4-11,13H,3,12H2,1-2H3,(H,24,27)/b23-18-.
What are the key properties of N-[(Z)-1-(4-fluorophenyl)propylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
N-[(Z)-1-(4-fluorophenyl)propylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 397.48 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-fluorophenyl)propylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 7935987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).