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

C24H22FN5OS — CID 16514100

IUPAC2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1
InChIInChI=1S/C24H22FN5OS/c1-16(2)20-5-3-4-6-21(20)27-22(31)15-32-24-29-28-23(17-11-13-26-14-12-17)30(24)19-9-7-18(25)8-10-19/h3-14,16H,15H2,1-2H3,(H,27,31)
InChIKeyQNAFSGOXMYYEJQ-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.32
Rot. Bonds7

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

2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide (PubChem CID 16514100) has the molecular formula C24H22FN5OS and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
PubChem CID16514100
Molecular FormulaC24H22FN5OS
Molecular Weight447.54 g/mol
Exact Mass447.15
IUPAC Name2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1
InChIInChI=1S/C24H22FN5OS/c1-16(2)20-5-3-4-6-21(20)27-22(31)15-32-24-29-28-23(17-11-13-26-14-12-17)30(24)19-9-7-18(25)8-10-19/h3-14,16H,15H2,1-2H3,(H,27,31)
InChIKeyQNAFSGOXMYYEJQ-UHFFFAOYSA-N
XLogP5.32
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2045262
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16514103
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-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 16514091
N-(2-ethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1317238
N-(2-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4276020
N-(2-ethylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1387665
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 16514013
N-(2-acetylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4852750
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 1386766
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2499858
2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2536368

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide (CID 16514100) is 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide is CC(C)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
The InChIKey is QNAFSGOXMYYEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5OS/c1-16(2)20-5-3-4-6-21(20)27-22(31)15-32-24-29-28-23(17-11-13-26-14-12-17)30(24)19-9-7-18(25)8-10-19/h3-14,16H,15H2,1-2H3,(H,27,31).
What are the key properties of 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide has a molecular weight of 447.54 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 16514100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).