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

C21H25N5OS — CID 7374683

IUPAC4-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile
SMILES[H]/N=C(\C)C(C#N)C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1CC=C
InChIInChI=1S/C21H25N5OS/c1-6-11-26-19(15-7-9-16(10-8-15)21(3,4)5)24-25-20(26)28-13-18(27)17(12-22)14(2)23/h6-10,17,23H,1,11,13H2,2-5H3/b23-14+
InChIKeyOSLKNUNVZKREKT-OEAKJJBVSA-N
MW395.53 g/mol
LogP4.27
Rot. Bonds8

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

4-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile (PubChem CID 7374683) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile.

Molecular Properties

Compound Name4-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile
PubChem CID7374683
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name4-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile
SMILES[H]/N=C(\C)C(C#N)C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1CC=C
InChIInChI=1S/C21H25N5OS/c1-6-11-26-19(15-7-9-16(10-8-15)21(3,4)5)24-25-20(26)28-13-18(27)17(12-22)14(2)23/h6-10,17,23H,1,11,13H2,2-5H3/b23-14+
InChIKeyOSLKNUNVZKREKT-OEAKJJBVSA-N
XLogP4.27
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.27
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

2-ethanimidoyl-4-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
CID 7826304
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide
CID 4794524
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-(4-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4035499
4-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 1264581
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 2399962
1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 2048716
N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 16541154
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 52582290
(2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9456163
(2R)-N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8938885
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55319632

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile?
The IUPAC name of 4-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile (CID 7374683) is 4-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile.
What is the SMILES notation for 4-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile?
The canonical SMILES for 4-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile is [H]/N=C(\C)C(C#N)C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1CC=C.
What is the InChIKey of 4-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile?
The InChIKey is OSLKNUNVZKREKT-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-6-11-26-19(15-7-9-16(10-8-15)21(3,4)5)24-25-20(26)28-13-18(27)17(12-22)14(2)23/h6-10,17,23H,1,11,13H2,2-5H3/b23-14+.
What are the key properties of 4-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile?
4-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile has a molecular weight of 395.53 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile is sourced from PubChem (CID 7374683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).