2-ethanimidoyl-4-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile

C17H16FN5OS — CID 7826304

IUPAC2-ethanimidoyl-4-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
SMILES[H]/N=C(\C)C(C#N)C(=O)CSc1nnc(-c2ccc(F)cc2)n1CC=C
InChIInChI=1S/C17H16FN5OS/c1-3-8-23-16(12-4-6-13(18)7-5-12)21-22-17(23)25-10-15(24)14(9-19)11(2)20/h3-7,14,20H,1,8,10H2,2H3/b20-11+
InChIKeyFUXJMWXHDBWZBI-RGVLZGJSSA-N
MW357.41 g/mol
LogP3.11
Rot. Bonds8

About 2-ethanimidoyl-4-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile

2-ethanimidoyl-4-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile (PubChem CID 7826304) has the molecular formula C17H16FN5OS and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-ethanimidoyl-4-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile.

Molecular Properties

Compound Name2-ethanimidoyl-4-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
PubChem CID7826304
Molecular FormulaC17H16FN5OS
Molecular Weight357.41 g/mol
Exact Mass357.11
IUPAC Name2-ethanimidoyl-4-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
SMILES[H]/N=C(\C)C(C#N)C(=O)CSc1nnc(-c2ccc(F)cc2)n1CC=C
InChIInChI=1S/C17H16FN5OS/c1-3-8-23-16(12-4-6-13(18)7-5-12)21-22-17(23)25-10-15(24)14(9-19)11(2)20/h3-7,14,20H,1,8,10H2,2H3/b20-11+
InChIKeyFUXJMWXHDBWZBI-RGVLZGJSSA-N
XLogP3.11
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile
CID 7374683
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2575102
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 16541143
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2465028
2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2575092
N-(4-butan-2-ylphenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4893326
2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 2575241
1-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8676343
N-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1315275
1-(4-fluorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1047758
N-(4-fluorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071185
N-benzyl-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2575279

Frequently Asked Questions

What is the IUPAC name of 2-ethanimidoyl-4-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile?
The IUPAC name of 2-ethanimidoyl-4-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile (CID 7826304) is 2-ethanimidoyl-4-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile.
What is the SMILES notation for 2-ethanimidoyl-4-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile?
The canonical SMILES for 2-ethanimidoyl-4-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile is [H]/N=C(\C)C(C#N)C(=O)CSc1nnc(-c2ccc(F)cc2)n1CC=C.
What is the InChIKey of 2-ethanimidoyl-4-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile?
The InChIKey is FUXJMWXHDBWZBI-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H16FN5OS/c1-3-8-23-16(12-4-6-13(18)7-5-12)21-22-17(23)25-10-15(24)14(9-19)11(2)20/h3-7,14,20H,1,8,10H2,2H3/b20-11+.
What are the key properties of 2-ethanimidoyl-4-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile?
2-ethanimidoyl-4-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile has a molecular weight of 357.41 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethanimidoyl-4-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile is sourced from PubChem (CID 7826304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).