5-but-2-ynyl-2-(cyclohexylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

C27H29N7O — CID 70199728

About 5-but-2-ynyl-2-(cyclohexylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

5-but-2-ynyl-2-(cyclohexylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 70199728) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is 5-but-2-ynyl-2-(cyclohexylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-but-2-ynyl-2-(cyclohexylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
• PubChem CID: 70199728
• Molecular Formula: C27H29N7O
• Molecular Weight: 467.58 g/mol
• Exact Mass: 467.24
• IUPAC Name: 5-but-2-ynyl-2-(cyclohexylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
• SMILES: CC#CCc1nn(CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C27H29N7O/c1-2-3-13-25-30-34(19-20-9-5-4-6-10-20)27(35)33(25)18-21-14-16-22(17-15-21)23-11-7-8-12-24(23)26-28-31-32-29-26/h7-8,11-12,14-17,20H,4-6,9-10,13,18-19H2,1H3,(H,28,29,31,32)
• InChIKey: KVZHHBBQCRAHPC-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.58
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-but-2-ynyl-2-(cyclohexylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?

The IUPAC name of 5-but-2-ynyl-2-(cyclohexylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 70199728) is 5-but-2-ynyl-2-(cyclohexylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 5-but-2-ynyl-2-(cyclohexylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?

The canonical SMILES for 5-but-2-ynyl-2-(cyclohexylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CC#CCc1nn(CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 5-but-2-ynyl-2-(cyclohexylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?

The InChIKey is KVZHHBBQCRAHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-2-3-13-25-30-34(19-20-9-5-4-6-10-20)27(35)33(25)18-21-14-16-22(17-15-21)23-11-7-8-12-24(23)26-28-31-32-29-26/h7-8,11-12,14-17,20H,4-6,9-10,13,18-19H2,1H3,(H,28,29,31,32).

What are the key properties of 5-but-2-ynyl-2-(cyclohexylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?

5-but-2-ynyl-2-(cyclohexylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 467.58 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-2-ynyl-2-(cyclohexylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 70199728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).