N-(2-phenyl-3-sulfanylidene-1H-1,2,4-triazol-5-yl)acetamide

C10H10N4OS — CID 679158

IUPACN-(2-phenyl-3-sulfanylidene-1H-1,2,4-triazol-5-yl)acetamide
SMILESCC(=O)Nc1nc(=S)n(-c2ccccc2)[nH]1
InChIInChI=1S/C10H10N4OS/c1-7(15)11-9-12-10(16)14(13-9)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,12,13,15,16)
InChIKeyKZCFKUWUMHYADZ-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.89
Rot. Bonds2

About N-(2-phenyl-3-sulfanylidene-1H-1,2,4-triazol-5-yl)acetamide

N-(2-phenyl-3-sulfanylidene-1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 679158) has the molecular formula C10H10N4OS and a molecular weight of 234.28 g/mol. Its IUPAC name is N-(2-phenyl-3-sulfanylidene-1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound NameN-(2-phenyl-3-sulfanylidene-1H-1,2,4-triazol-5-yl)acetamide
PubChem CID679158
Molecular FormulaC10H10N4OS
Molecular Weight234.28 g/mol
Exact Mass234.06
IUPAC NameN-(2-phenyl-3-sulfanylidene-1H-1,2,4-triazol-5-yl)acetamide
SMILESCC(=O)Nc1nc(=S)n(-c2ccccc2)[nH]1
InChIInChI=1S/C10H10N4OS/c1-7(15)11-9-12-10(16)14(13-9)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,12,13,15,16)
InChIKeyKZCFKUWUMHYADZ-UHFFFAOYSA-N
XLogP1.89
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenyl-3-sulfanylidene-1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of N-(2-phenyl-3-sulfanylidene-1H-1,2,4-triazol-5-yl)acetamide (CID 679158) is N-(2-phenyl-3-sulfanylidene-1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for N-(2-phenyl-3-sulfanylidene-1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for N-(2-phenyl-3-sulfanylidene-1H-1,2,4-triazol-5-yl)acetamide is CC(=O)Nc1nc(=S)n(-c2ccccc2)[nH]1.
What is the InChIKey of N-(2-phenyl-3-sulfanylidene-1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is KZCFKUWUMHYADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4OS/c1-7(15)11-9-12-10(16)14(13-9)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,12,13,15,16).
What are the key properties of N-(2-phenyl-3-sulfanylidene-1H-1,2,4-triazol-5-yl)acetamide?
N-(2-phenyl-3-sulfanylidene-1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 234.28 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenyl-3-sulfanylidene-1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 679158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).