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

C20H24N6OS — CID 8000871

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

(2R)-2-ethanimidoyl-4-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile (PubChem CID 8000871) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is (2R)-2-ethanimidoyl-4-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile.

Molecular Properties

• Compound Name: (2R)-2-ethanimidoyl-4-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
• PubChem CID: 8000871
• Molecular Formula: C20H24N6OS
• Molecular Weight: 396.52 g/mol
• Exact Mass: 396.17
• IUPAC Name: (2R)-2-ethanimidoyl-4-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
• SMILES: [H]/N=C(\C)[C@H](C#N)C(=O)CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@H]1C
• InChI: InChI=1S/C20H24N6OS/c1-13-6-3-4-8-17(13)26-19(15-7-5-9-23-11-15)24-25-20(26)28-12-18(27)16(10-21)14(2)22/h5,7,9,11,13,16-17,22H,3-4,6,8,12H2,1-2H3/b22-14+/t13-,16+,17-/m1/s1
• InChIKey: FSQGTKNUYGFXGU-VGOLUBJESA-N
• XLogP: 3.93
• TPSA: 108.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.52
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethanimidoyl-4-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile?

The IUPAC name of (2R)-2-ethanimidoyl-4-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile (CID 8000871) is (2R)-2-ethanimidoyl-4-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile.

What is the SMILES notation for (2R)-2-ethanimidoyl-4-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile?

The canonical SMILES for (2R)-2-ethanimidoyl-4-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile is [H]/N=C(\C)[C@H](C#N)C(=O)CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@H]1C.

What is the InChIKey of (2R)-2-ethanimidoyl-4-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile?

The InChIKey is FSQGTKNUYGFXGU-VGOLUBJESA-N. The full InChI is InChI=1S/C20H24N6OS/c1-13-6-3-4-8-17(13)26-19(15-7-5-9-23-11-15)24-25-20(26)28-12-18(27)16(10-21)14(2)22/h5,7,9,11,13,16-17,22H,3-4,6,8,12H2,1-2H3/b22-14+/t13-,16+,17-/m1/s1.

What are the key properties of (2R)-2-ethanimidoyl-4-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile?

(2R)-2-ethanimidoyl-4-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile has a molecular weight of 396.52 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-ethanimidoyl-4-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile is sourced from PubChem (CID 8000871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).