2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile

C14H23N5OS — CID 63905604

About 2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile

2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile (PubChem CID 63905604) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile.

Molecular Properties

• Compound Name: 2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile
• PubChem CID: 63905604
• Molecular Formula: C14H23N5OS
• Molecular Weight: 309.44 g/mol
• Exact Mass: 309.16
• IUPAC Name: 2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile
• SMILES: CCCn1c(SCC(C#N)(NC(C)C)C2CC2)n[nH]c1=O
• InChI: InChI=1S/C14H23N5OS/c1-4-7-19-12(20)17-18-13(19)21-9-14(8-15,11-5-6-11)16-10(2)3/h10-11,16H,4-7,9H2,1-3H3,(H,17,20)
• InChIKey: VLFWBGHJTYXAGL-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 86.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.44
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile?

The IUPAC name of 2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile (CID 63905604) is 2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile.

What is the SMILES notation for 2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile?

The canonical SMILES for 2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile is CCCn1c(SCC(C#N)(NC(C)C)C2CC2)n[nH]c1=O.

What is the InChIKey of 2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile?

The InChIKey is VLFWBGHJTYXAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-4-7-19-12(20)17-18-13(19)21-9-14(8-15,11-5-6-11)16-10(2)3/h10-11,16H,4-7,9H2,1-3H3,(H,17,20).

What are the key properties of 2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile?

2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile has a molecular weight of 309.44 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 63905604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).