5-butyl-2-(naphthalen-1-ylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

C31H29N7O — CID 14956802

About 5-butyl-2-(naphthalen-1-ylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

5-butyl-2-(naphthalen-1-ylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 14956802) has the molecular formula C31H29N7O and a molecular weight of 515.62 g/mol. Its IUPAC name is 5-butyl-2-(naphthalen-1-ylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-butyl-2-(naphthalen-1-ylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
• PubChem CID: 14956802
• Molecular Formula: C31H29N7O
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.24
• IUPAC Name: 5-butyl-2-(naphthalen-1-ylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
• SMILES: CCCCc1nn(Cc2cccc3ccccc23)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C31H29N7O/c1-2-3-15-29-34-38(21-25-11-8-10-23-9-4-5-12-26(23)25)31(39)37(29)20-22-16-18-24(19-17-22)27-13-6-7-14-28(27)30-32-35-36-33-30/h4-14,16-19H,2-3,15,20-21H2,1H3,(H,32,33,35,36)
• InChIKey: FLXRPKSXQBOIGE-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-butyl-2-(naphthalen-1-ylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 14956802) is 5-butyl-2-(naphthalen-1-ylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

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

The canonical SMILES for 5-butyl-2-(naphthalen-1-ylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CCCCc1nn(Cc2cccc3ccccc23)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is FLXRPKSXQBOIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O/c1-2-3-15-29-34-38(21-25-11-8-10-23-9-4-5-12-26(23)25)31(39)37(29)20-22-16-18-24(19-17-22)27-13-6-7-14-28(27)30-32-35-36-33-30/h4-14,16-19H,2-3,15,20-21H2,1H3,(H,32,33,35,36).

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

5-butyl-2-(naphthalen-1-ylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 515.62 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-2-(naphthalen-1-ylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 14956802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).