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

C20H18N6OS — CID 7839068

IUPAC4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile
SMILES[H]/N=C(\C)C(C#N)C(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1
InChIInChI=1S/C20H18N6OS/c1-14(22)17(10-21)18(27)13-28-20-25-24-19(16-8-5-9-23-11-16)26(20)12-15-6-3-2-4-7-15/h2-9,11,17,22H,12-13H2,1H3/b22-14+
InChIKeyNLZFVNHVPPQAAD-HYARGMPZSA-N
MW390.47 g/mol
LogP3.23
Rot. Bonds8

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

4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile (PubChem CID 7839068) has the molecular formula C20H18N6OS and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile.

Molecular Properties

Compound Name4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile
PubChem CID7839068
Molecular FormulaC20H18N6OS
Molecular Weight390.47 g/mol
Exact Mass390.13
IUPAC Name4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile
SMILES[H]/N=C(\C)C(C#N)C(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1
InChIInChI=1S/C20H18N6OS/c1-14(22)17(10-21)18(27)13-28-20-25-24-19(16-8-5-9-23-11-16)26(20)12-15-6-3-2-4-7-15/h2-9,11,17,22H,12-13H2,1H3/b22-14+
InChIKeyNLZFVNHVPPQAAD-HYARGMPZSA-N
XLogP3.23
TPSA108.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile
CID 7147897
(2R)-2-ethanimidoyl-4-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
CID 8000871
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 55323661
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31393740
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 46669058
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 46669081
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 7988850
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 7442288
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 1151772
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 24521183
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-2-ylethanone
CID 18077394
2-ethanimidoyl-4-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
CID 7826304

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile?
The IUPAC name of 4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile (CID 7839068) is 4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile.
What is the SMILES notation for 4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile?
The canonical SMILES for 4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile is [H]/N=C(\C)C(C#N)C(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1.
What is the InChIKey of 4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile?
The InChIKey is NLZFVNHVPPQAAD-HYARGMPZSA-N. The full InChI is InChI=1S/C20H18N6OS/c1-14(22)17(10-21)18(27)13-28-20-25-24-19(16-8-5-9-23-11-16)26(20)12-15-6-3-2-4-7-15/h2-9,11,17,22H,12-13H2,1H3/b22-14+.
What are the key properties of 4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile?
4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile has a molecular weight of 390.47 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile is sourced from PubChem (CID 7839068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).