4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile

C12H12N6OS2 — CID 8000914

IUPAC4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile
SMILES[H]/N=C(\C)C(C#N)C(=O)CSc1nnc(-c2cccs2)n1N
InChIInChI=1S/C12H12N6OS2/c1-7(14)8(5-13)9(19)6-21-12-17-16-11(18(12)15)10-3-2-4-20-10/h2-4,8,14H,6,15H2,1H3/b14-7+
InChIKeyQMSZMHLUWMBADO-VGOFMYFVSA-N
MW320.40 g/mol
LogP1.56
Rot. Bonds6

About 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile

4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile (PubChem CID 8000914) has the molecular formula C12H12N6OS2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile.

Molecular Properties

Compound Name4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile
PubChem CID8000914
Molecular FormulaC12H12N6OS2
Molecular Weight320.40 g/mol
Exact Mass320.05
IUPAC Name4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile
SMILES[H]/N=C(\C)C(C#N)C(=O)CSc1nnc(-c2cccs2)n1N
InChIInChI=1S/C12H12N6OS2/c1-7(14)8(5-13)9(19)6-21-12-17-16-11(18(12)15)10-3-2-4-20-10/h2-4,8,14H,6,15H2,1H3/b14-7+
InChIKeyQMSZMHLUWMBADO-VGOFMYFVSA-N
XLogP1.56
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 47105944
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7272564
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 7295360
4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile
CID 7839068
4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile
CID 7147897
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7272956
2-ethanimidoyl-4-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
CID 7826304
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 7272688
2-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 42051860
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 5019429
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 2111208
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 2410445

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile?
The IUPAC name of 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile (CID 8000914) is 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile.
What is the SMILES notation for 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile?
The canonical SMILES for 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile is [H]/N=C(\C)C(C#N)C(=O)CSc1nnc(-c2cccs2)n1N.
What is the InChIKey of 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile?
The InChIKey is QMSZMHLUWMBADO-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H12N6OS2/c1-7(14)8(5-13)9(19)6-21-12-17-16-11(18(12)15)10-3-2-4-20-10/h2-4,8,14H,6,15H2,1H3/b14-7+.
What are the key properties of 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile?
4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile has a molecular weight of 320.40 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile is sourced from PubChem (CID 8000914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).