(2S)-2-ethanimidoyl-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile

C16H17N5OS — CID 7751991

About (2S)-2-ethanimidoyl-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile

(2S)-2-ethanimidoyl-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile (PubChem CID 7751991) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is (2S)-2-ethanimidoyl-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile.

Molecular Properties

• Compound Name: (2S)-2-ethanimidoyl-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
• PubChem CID: 7751991
• Molecular Formula: C16H17N5OS
• Molecular Weight: 327.41 g/mol
• Exact Mass: 327.12
• IUPAC Name: (2S)-2-ethanimidoyl-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
• SMILES: [H]/N=C(\C)[C@@H](C#N)C(=O)CSc1nnc(C)n1-c1ccccc1C
• InChI: InChI=1S/C16H17N5OS/c1-10-6-4-5-7-14(10)21-12(3)19-20-16(21)23-9-15(22)13(8-17)11(2)18/h4-7,13,18H,9H2,1-3H3/b18-11+/t13-/m1/s1
• InChIKey: QHBAZTXJSYJBLM-VBEHJTROSA-N
• XLogP: 2.72
• TPSA: 95.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.41
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethanimidoyl-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile?

The IUPAC name of (2S)-2-ethanimidoyl-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile (CID 7751991) is (2S)-2-ethanimidoyl-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile.

What is the SMILES notation for (2S)-2-ethanimidoyl-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile?

The canonical SMILES for (2S)-2-ethanimidoyl-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile is [H]/N=C(\C)[C@@H](C#N)C(=O)CSc1nnc(C)n1-c1ccccc1C.

What is the InChIKey of (2S)-2-ethanimidoyl-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile?

The InChIKey is QHBAZTXJSYJBLM-VBEHJTROSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-10-6-4-5-7-14(10)21-12(3)19-20-16(21)23-9-15(22)13(8-17)11(2)18/h4-7,13,18H,9H2,1-3H3/b18-11+/t13-/m1/s1.

What are the key properties of (2S)-2-ethanimidoyl-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile?

(2S)-2-ethanimidoyl-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile has a molecular weight of 327.41 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-ethanimidoyl-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile is sourced from PubChem (CID 7751991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).