4-butyl-N-methyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide

C8H14N4OS — CID 23459264

IUPAC4-butyl-N-methyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide
SMILESCCCCn1c(C(=O)NC)n[nH]c1=S
InChIInChI=1S/C8H14N4OS/c1-3-4-5-12-6(7(13)9-2)10-11-8(12)14/h3-5H2,1-2H3,(H,9,13)(H,11,14)
InChIKeyJVWWSOLSELFWKS-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.10
Rot. Bonds4

About 4-butyl-N-methyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide

4-butyl-N-methyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide (PubChem CID 23459264) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 4-butyl-N-methyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name4-butyl-N-methyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide
PubChem CID23459264
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC Name4-butyl-N-methyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide
SMILESCCCCn1c(C(=O)NC)n[nH]c1=S
InChIInChI=1S/C8H14N4OS/c1-3-4-5-12-6(7(13)9-2)10-11-8(12)14/h3-5H2,1-2H3,(H,9,13)(H,11,14)
InChIKeyJVWWSOLSELFWKS-UHFFFAOYSA-N
XLogP1.10
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.10
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-butyl-N-methyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 4-butyl-N-methyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide (CID 23459264) is 4-butyl-N-methyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 4-butyl-N-methyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 4-butyl-N-methyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide is CCCCn1c(C(=O)NC)n[nH]c1=S.
What is the InChIKey of 4-butyl-N-methyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is JVWWSOLSELFWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-3-4-5-12-6(7(13)9-2)10-11-8(12)14/h3-5H2,1-2H3,(H,9,13)(H,11,14).
What are the key properties of 4-butyl-N-methyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide?
4-butyl-N-methyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 214.29 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-methyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 23459264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).