4-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-fluorophenyl)benzamide

C27H19ClFN5OS — CID 83289602

IUPAC4-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-fluorophenyl)benzamide
SMILESO=C(Nc1cccc(F)c1)c1ccc(CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H19ClFN5OS/c28-21-3-1-6-24(15-21)34-25(19-11-13-30-14-12-19)32-33-27(34)36-17-18-7-9-20(10-8-18)26(35)31-23-5-2-4-22(29)16-23/h1-16H,17H2,(H,31,35)
InChIKeyJVVIAYQKANCDDR-UHFFFAOYSA-N
MW516.00 g/mol
LogP6.67
Rot. Bonds7

About 4-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-fluorophenyl)benzamide

4-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-fluorophenyl)benzamide (PubChem CID 83289602) has the molecular formula C27H19ClFN5OS and a molecular weight of 516.00 g/mol. Its IUPAC name is 4-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-fluorophenyl)benzamide
PubChem CID83289602
Molecular FormulaC27H19ClFN5OS
Molecular Weight516.00 g/mol
Exact Mass515.10
IUPAC Name4-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-fluorophenyl)benzamide
SMILESO=C(Nc1cccc(F)c1)c1ccc(CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H19ClFN5OS/c28-21-3-1-6-24(15-21)34-25(19-11-13-30-14-12-19)32-33-27(34)36-17-18-7-9-20(10-8-18)26(35)31-23-5-2-4-22(29)16-23/h1-16H,17H2,(H,31,35)
InChIKeyJVVIAYQKANCDDR-UHFFFAOYSA-N
XLogP6.67
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.00
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-fluorophenyl)benzamide 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-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzamide
CID 42881928
4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenylbenzamide
CID 3641138
N-(3-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810469
N-(4-acetylphenyl)-2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1132093
N-(3-chlorophenyl)-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1005600
3-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 83278312
N-butan-2-yl-4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 24718333
N-(3-chlorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137495
2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 1374581
2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3345379
4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 18873950
4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 18873904

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-fluorophenyl)benzamide?
The IUPAC name of 4-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-fluorophenyl)benzamide (CID 83289602) is 4-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-fluorophenyl)benzamide.
What is the SMILES notation for 4-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-fluorophenyl)benzamide?
The canonical SMILES for 4-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-fluorophenyl)benzamide is O=C(Nc1cccc(F)c1)c1ccc(CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-fluorophenyl)benzamide?
The InChIKey is JVVIAYQKANCDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN5OS/c28-21-3-1-6-24(15-21)34-25(19-11-13-30-14-12-19)32-33-27(34)36-17-18-7-9-20(10-8-18)26(35)31-23-5-2-4-22(29)16-23/h1-16H,17H2,(H,31,35).
What are the key properties of 4-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-fluorophenyl)benzamide?
4-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-fluorophenyl)benzamide has a molecular weight of 516.00 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-fluorophenyl)benzamide is sourced from PubChem (CID 83289602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).