methyl 2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

C29H29N7O2S — CID 10482404

About methyl 2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

methyl 2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 10482404) has the molecular formula C29H29N7O2S and a molecular weight of 539.67 g/mol. Its IUPAC name is methyl 2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
• PubChem CID: 10482404
• Molecular Formula: C29H29N7O2S
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.21
• IUPAC Name: methyl 2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
• SMILES: CCCCc1nnc(SCc2ccccc2C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C29H29N7O2S/c1-3-4-13-26-30-33-29(39-19-22-9-5-6-11-24(22)28(37)38-2)36(26)18-20-14-16-21(17-15-20)23-10-7-8-12-25(23)27-31-34-35-32-27/h5-12,14-17H,3-4,13,18-19H2,1-2H3,(H,31,32,34,35)
• InChIKey: RRUIPCHOXMEDEU-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 10482404) is methyl 2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

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

The canonical SMILES for methyl 2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is CCCCc1nnc(SCc2ccccc2C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is RRUIPCHOXMEDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2S/c1-3-4-13-26-30-33-29(39-19-22-9-5-6-11-24(22)28(37)38-2)36(26)18-20-14-16-21(17-15-20)23-10-7-8-12-25(23)27-31-34-35-32-27/h5-12,14-17H,3-4,13,18-19H2,1-2H3,(H,31,32,34,35).

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

methyl 2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 539.67 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 10482404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).