4-benzyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide

C10H10N4OS — CID 23459226

IUPAC4-benzyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C10H10N4OS/c11-8(15)9-12-13-10(16)14(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,15)(H,13,16)
InChIKeyNIJKVGZFAPAKKQ-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.09
Rot. Bonds3

About 4-benzyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide

4-benzyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide (PubChem CID 23459226) has the molecular formula C10H10N4OS and a molecular weight of 234.28 g/mol. Its IUPAC name is 4-benzyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name4-benzyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide
PubChem CID23459226
Molecular FormulaC10H10N4OS
Molecular Weight234.28 g/mol
Exact Mass234.06
IUPAC Name4-benzyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C10H10N4OS/c11-8(15)9-12-13-10(16)14(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,15)(H,13,16)
InChIKeyNIJKVGZFAPAKKQ-UHFFFAOYSA-N
XLogP1.09
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.09
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 4-benzyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 4-benzyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide (CID 23459226) is 4-benzyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 4-benzyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 4-benzyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide is NC(=O)c1n[nH]c(=S)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is NIJKVGZFAPAKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4OS/c11-8(15)9-12-13-10(16)14(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,15)(H,13,16).
What are the key properties of 4-benzyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide?
4-benzyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 234.28 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 23459226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).