N-(1-cyano-1-cyclopropylethyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C15H17N5O2S — CID 51300399

About N-(1-cyano-1-cyclopropylethyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1-cyano-1-cyclopropylethyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 51300399) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-(1-cyano-1-cyclopropylethyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1-cyano-1-cyclopropylethyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 51300399
• Molecular Formula: C15H17N5O2S
• Molecular Weight: 331.40 g/mol
• Exact Mass: 331.11
• IUPAC Name: N-(1-cyano-1-cyclopropylethyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CC(C#N)(NC(=O)CSc1nncn1Cc1ccco1)C1CC1
• InChI: InChI=1S/C15H17N5O2S/c1-15(9-16,11-4-5-11)18-13(21)8-23-14-19-17-10-20(14)7-12-3-2-6-22-12/h2-3,6,10-11H,4-5,7-8H2,1H3,(H,18,21)
• InChIKey: JNEAYJYHTRZTCQ-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 96.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.40
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 51300399) is N-(1-cyano-1-cyclopropylethyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(1-cyano-1-cyclopropylethyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(1-cyano-1-cyclopropylethyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C#N)(NC(=O)CSc1nncn1Cc1ccco1)C1CC1.

What is the InChIKey of N-(1-cyano-1-cyclopropylethyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is JNEAYJYHTRZTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-15(9-16,11-4-5-11)18-13(21)8-23-14-19-17-10-20(14)7-12-3-2-6-22-12/h2-3,6,10-11H,4-5,7-8H2,1H3,(H,18,21).

What are the key properties of N-(1-cyano-1-cyclopropylethyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(1-cyano-1-cyclopropylethyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 331.40 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyano-1-cyclopropylethyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 51300399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).