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

C12H14N4O2S — CID 9463566

IUPAC2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1
InChIInChI=1S/C12H14N4O2S/c13-10(17)8-19-12-15-14-11(18)16(12)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,13,17)(H,14,18)
InChIKeyNDHOXXSQYPIXMI-UHFFFAOYSA-N
MW278.34 g/mol
LogP0.39
Rot. Bonds6

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

2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 9463566) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID9463566
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1
InChIInChI=1S/C12H14N4O2S/c13-10(17)8-19-12-15-14-11(18)16(12)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,13,17)(H,14,18)
InChIKeyNDHOXXSQYPIXMI-UHFFFAOYSA-N
XLogP0.39
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 9463566) is 2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is NC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1.
What is the InChIKey of 2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NDHOXXSQYPIXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c13-10(17)8-19-12-15-14-11(18)16(12)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,13,17)(H,14,18).
What are the key properties of 2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 278.34 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 9463566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).