N-[cyclopropyl-(4-methylphenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H26N4O2S — CID 46526430

About N-[cyclopropyl-(4-methylphenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[cyclopropyl-(4-methylphenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 46526430) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methylphenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[cyclopropyl-(4-methylphenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 46526430
• Molecular Formula: C23H26N4O2S
• Molecular Weight: 422.55 g/mol
• Exact Mass: 422.18
• IUPAC Name: N-[cyclopropyl-(4-methylphenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)NC(c2ccc(C)cc2)C2CC2)nnc1-c1ccoc1C
• InChI: InChI=1S/C23H26N4O2S/c1-4-12-27-22(19-11-13-29-16(19)3)25-26-23(27)30-14-20(28)24-21(18-9-10-18)17-7-5-15(2)6-8-17/h4-8,11,13,18,21H,1,9-10,12,14H2,2-3H3,(H,24,28)
• InChIKey: DAOIRSJVLFEUBY-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.55
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 46526430) is N-[cyclopropyl-(4-methylphenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[cyclopropyl-(4-methylphenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[cyclopropyl-(4-methylphenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)NC(c2ccc(C)cc2)C2CC2)nnc1-c1ccoc1C.

What is the InChIKey of N-[cyclopropyl-(4-methylphenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is DAOIRSJVLFEUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-4-12-27-22(19-11-13-29-16(19)3)25-26-23(27)30-14-20(28)24-21(18-9-10-18)17-7-5-15(2)6-8-17/h4-8,11,13,18,21H,1,9-10,12,14H2,2-3H3,(H,24,28).

What are the key properties of N-[cyclopropyl-(4-methylphenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[cyclopropyl-(4-methylphenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 422.55 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyclopropyl-(4-methylphenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 46526430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).