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

C25H23FN6O2S — CID 16514091

IUPACN-(2,3-dimethylphenyl)-2-[[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
SMILESCc1cccc(NC(=O)CNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)c1C
InChIInChI=1S/C25H23FN6O2S/c1-16-4-3-5-21(17(16)2)29-22(33)14-28-23(34)15-35-25-31-30-24(18-10-12-27-13-11-18)32(25)20-8-6-19(26)7-9-20/h3-13H,14-15H2,1-2H3,(H,28,34)(H,29,33)
InChIKeyGFABVJJSAUOWQW-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.93
Rot. Bonds8

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

N-(2,3-dimethylphenyl)-2-[[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide (PubChem CID 16514091) has the molecular formula C25H23FN6O2S and a molecular weight of 490.56 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
PubChem CID16514091
Molecular FormulaC25H23FN6O2S
Molecular Weight490.56 g/mol
Exact Mass490.16
IUPAC NameN-(2,3-dimethylphenyl)-2-[[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
SMILESCc1cccc(NC(=O)CNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)c1C
InChIInChI=1S/C25H23FN6O2S/c1-16-4-3-5-21(17(16)2)29-22(33)14-28-23(34)15-35-25-31-30-24(18-10-12-27-13-11-18)32(25)20-8-6-19(26)7-9-20/h3-13H,14-15H2,1-2H3,(H,28,34)(H,29,33)
InChIKeyGFABVJJSAUOWQW-UHFFFAOYSA-N
XLogP3.93
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dimethylphenyl)-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126100321
N-(2,3-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26538361
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 16514100
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 16514010
N-(2,3-dimethylphenyl)-2-[[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 2504027
N-(2,3-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995094
N-(2,3-dimethylphenyl)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]acetamide
CID 7228913
N-(2,6-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16532097
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1132069
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16514103
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1316204
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 N-(2,3-dimethylphenyl)-2-[[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide (CID 16514091) is N-(2,3-dimethylphenyl)-2-[[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide is Cc1cccc(NC(=O)CNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The InChIKey is GFABVJJSAUOWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2S/c1-16-4-3-5-21(17(16)2)29-22(33)14-28-23(34)15-35-25-31-30-24(18-10-12-27-13-11-18)32(25)20-8-6-19(26)7-9-20/h3-13H,14-15H2,1-2H3,(H,28,34)(H,29,33).
What are the key properties of N-(2,3-dimethylphenyl)-2-[[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
N-(2,3-dimethylphenyl)-2-[[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide has a molecular weight of 490.56 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 16514091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).