2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

C14H13F3N4O2S — CID 9346722

IUPAC2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N4O2S/c15-14(16,17)8-1-3-9(4-2-8)18-11(22)7-24-13-20-19-12(23)21(13)10-5-6-10/h1-4,10H,5-7H2,(H,18,22)(H,19,23)
InChIKeyYFBBUHTYDHQWEX-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.66
Rot. Bonds5

About 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 9346722) has the molecular formula C14H13F3N4O2S and a molecular weight of 358.35 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID9346722
Molecular FormulaC14H13F3N4O2S
Molecular Weight358.35 g/mol
Exact Mass358.07
IUPAC Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N4O2S/c15-14(16,17)8-1-3-9(4-2-8)18-11(22)7-24-13-20-19-12(23)21(13)10-5-6-10/h1-4,10H,5-7H2,(H,18,22)(H,19,23)
InChIKeyYFBBUHTYDHQWEX-UHFFFAOYSA-N
XLogP2.66
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 9346722) is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(CSc1n[nH]c(=O)n1C1CC1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YFBBUHTYDHQWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2S/c15-14(16,17)8-1-3-9(4-2-8)18-11(22)7-24-13-20-19-12(23)21(13)10-5-6-10/h1-4,10H,5-7H2,(H,18,22)(H,19,23).
What are the key properties of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 358.35 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 9346722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).