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

C23H20FN5OS — CID 43812871

IUPAC2-[[4-(2,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccncc2)c(C)c1
InChIInChI=1S/C23H20FN5OS/c1-15-7-8-20(16(2)13-15)29-22(17-9-11-25-12-10-17)27-28-23(29)31-14-21(30)26-19-6-4-3-5-18(19)24/h3-13H,14H2,1-2H3,(H,26,30)
InChIKeyYJWCYJKZGNMPRM-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.82
Rot. Bonds6

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

2-[[4-(2,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 43812871) has the molecular formula C23H20FN5OS and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[[4-(2,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(2,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
PubChem CID43812871
Molecular FormulaC23H20FN5OS
Molecular Weight433.51 g/mol
Exact Mass433.14
IUPAC Name2-[[4-(2,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccncc2)c(C)c1
InChIInChI=1S/C23H20FN5OS/c1-15-7-8-20(16(2)13-15)29-22(17-9-11-25-12-10-17)27-28-23(29)31-14-21(30)26-19-6-4-3-5-18(19)24/h3-13H,14H2,1-2H3,(H,26,30)
InChIKeyYJWCYJKZGNMPRM-UHFFFAOYSA-N
XLogP4.82
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-ethylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536336
N-(2-methylphenyl)-2-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395894
2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 35648645
N-(2,3-dimethylphenyl)-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126100321
2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 4216020
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 1386766
N-(2-ethylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1387665
N-(5-chloro-2-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29154604
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 16536367
N-(2-ethylphenyl)-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126107785
N-(3-acetylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536313
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 1157007

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[[4-(2,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (CID 43812871) is 2-[[4-(2,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-(2,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[[4-(2,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is Cc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccncc2)c(C)c1.
What is the InChIKey of 2-[[4-(2,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The InChIKey is YJWCYJKZGNMPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5OS/c1-15-7-8-20(16(2)13-15)29-22(17-9-11-25-12-10-17)27-28-23(29)31-14-21(30)26-19-6-4-3-5-18(19)24/h3-13H,14H2,1-2H3,(H,26,30).
What are the key properties of 2-[[4-(2,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
2-[[4-(2,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 433.51 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 43812871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).