N-(2-cyanophenyl)-3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C24H21N5O2S — CID 78831095

About N-(2-cyanophenyl)-3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2-cyanophenyl)-3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 78831095) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-(2-cyanophenyl)-3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(2-cyanophenyl)-3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 78831095
• Molecular Formula: C24H21N5O2S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.14
• IUPAC Name: N-(2-cyanophenyl)-3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: Cc1ccccc1-c1nnc(SCCC(=O)Nc2ccccc2C#N)n1Cc1ccco1
• InChI: InChI=1S/C24H21N5O2S/c1-17-7-2-4-10-20(17)23-27-28-24(29(23)16-19-9-6-13-31-19)32-14-12-22(30)26-21-11-5-3-8-18(21)15-25/h2-11,13H,12,14,16H2,1H3,(H,26,30)
• InChIKey: ZFRUSPIWDPLVIA-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 96.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-(2-cyanophenyl)-3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 78831095) is N-(2-cyanophenyl)-3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for N-(2-cyanophenyl)-3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for N-(2-cyanophenyl)-3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccccc1-c1nnc(SCCC(=O)Nc2ccccc2C#N)n1Cc1ccco1.

What is the InChIKey of N-(2-cyanophenyl)-3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is ZFRUSPIWDPLVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-17-7-2-4-10-20(17)23-27-28-24(29(23)16-19-9-6-13-31-19)32-14-12-22(30)26-21-11-5-3-8-18(21)15-25/h2-11,13H,12,14,16H2,1H3,(H,26,30).

What are the key properties of N-(2-cyanophenyl)-3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

N-(2-cyanophenyl)-3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 443.53 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanophenyl)-3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 78831095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).