2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide

C17H13F3N4O2S — CID 2524421

IUPAC2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESO=C(CSc1n[nH]c(=O)n1Cc1ccccc1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H13F3N4O2S/c18-11-6-7-12(15(20)14(11)19)21-13(25)9-27-17-23-22-16(26)24(17)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,21,25)(H,22,26)
InChIKeyIEQYIAUWSLDIHD-UHFFFAOYSA-N
MW394.38 g/mol
LogP2.77
Rot. Bonds6

About 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide

2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 2524421) has the molecular formula C17H13F3N4O2S and a molecular weight of 394.38 g/mol. Its IUPAC name is 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID2524421
Molecular FormulaC17H13F3N4O2S
Molecular Weight394.38 g/mol
Exact Mass394.07
IUPAC Name2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESO=C(CSc1n[nH]c(=O)n1Cc1ccccc1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H13F3N4O2S/c18-11-6-7-12(15(20)14(11)19)21-13(25)9-27-17-23-22-16(26)24(17)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,21,25)(H,22,26)
InChIKeyIEQYIAUWSLDIHD-UHFFFAOYSA-N
XLogP2.77
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide (CID 2524421) is 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide is O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is IEQYIAUWSLDIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2S/c18-11-6-7-12(15(20)14(11)19)21-13(25)9-27-17-23-22-16(26)24(17)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,21,25)(H,22,26).
What are the key properties of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 394.38 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 2524421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).