2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide

C28H23N5OS — CID 1386766

IUPAC2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccccc3-c3ccccc3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C28H23N5OS/c1-20-11-13-23(14-12-20)33-27(22-15-17-29-18-16-22)31-32-28(33)35-19-26(34)30-25-10-6-5-9-24(25)21-7-3-2-4-8-21/h2-18H,19H2,1H3,(H,30,34)
InChIKeyOFZQVIJHKUEDGO-UHFFFAOYSA-N
MW477.59 g/mol
LogP6.04
Rot. Bonds7

About 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide

2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide (PubChem CID 1386766) has the molecular formula C28H23N5OS and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
PubChem CID1386766
Molecular FormulaC28H23N5OS
Molecular Weight477.59 g/mol
Exact Mass477.16
IUPAC Name2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccccc3-c3ccccc3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C28H23N5OS/c1-20-11-13-23(14-12-20)33-27(22-15-17-29-18-16-22)31-32-28(33)35-19-26(34)30-25-10-6-5-9-24(25)21-7-3-2-4-8-21/h2-18H,19H2,1H3,(H,30,34)
InChIKeyOFZQVIJHKUEDGO-UHFFFAOYSA-N
XLogP6.04
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-ethylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1387665
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156974
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 1157007
N-(2-chloro-3-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4009100
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2045262
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide
CID 4501463
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 1051340
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide
CID 51135523
N-(2,3-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995094
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1132069
ethyl 2-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2623132
2-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 23906683

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide?
The IUPAC name of 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide (CID 1386766) is 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide?
The canonical SMILES for 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide is Cc1ccc(-n2c(SCC(=O)Nc3ccccc3-c3ccccc3)nnc2-c2ccncc2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide?
The InChIKey is OFZQVIJHKUEDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5OS/c1-20-11-13-23(14-12-20)33-27(22-15-17-29-18-16-22)31-32-28(33)35-19-26(34)30-25-10-6-5-9-24(25)21-7-3-2-4-8-21/h2-18H,19H2,1H3,(H,30,34).
What are the key properties of 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide?
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide has a molecular weight of 477.59 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide is sourced from PubChem (CID 1386766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).