7-butyl-N,N,5-trimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide

C26H29N9O2S — CID 139638314

About 7-butyl-N,N,5-trimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide

7-butyl-N,N,5-trimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide (PubChem CID 139638314) has the molecular formula C26H29N9O2S and a molecular weight of 531.65 g/mol. Its IUPAC name is 7-butyl-N,N,5-trimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide.

Molecular Properties

• Compound Name: 7-butyl-N,N,5-trimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
• PubChem CID: 139638314
• Molecular Formula: C26H29N9O2S
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.22
• IUPAC Name: 7-butyl-N,N,5-trimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
• SMILES: CCCCc1nc(C)n2nc(S(=O)(=O)N(C)C)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C26H29N9O2S/c1-5-6-11-23-22(25-28-26(38(36,37)34(3)4)31-35(25)17(2)27-23)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24-29-32-33-30-24/h7-10,12-15H,5-6,11,16H2,1-4H3,(H,29,30,32,33)
• InChIKey: ALGOITLSNJYPLM-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 134.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-butyl-N,N,5-trimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide?

The IUPAC name of 7-butyl-N,N,5-trimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide (CID 139638314) is 7-butyl-N,N,5-trimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide.

What is the SMILES notation for 7-butyl-N,N,5-trimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide?

The canonical SMILES for 7-butyl-N,N,5-trimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide is CCCCc1nc(C)n2nc(S(=O)(=O)N(C)C)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 7-butyl-N,N,5-trimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide?

The InChIKey is ALGOITLSNJYPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O2S/c1-5-6-11-23-22(25-28-26(38(36,37)34(3)4)31-35(25)17(2)27-23)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24-29-32-33-30-24/h7-10,12-15H,5-6,11,16H2,1-4H3,(H,29,30,32,33).

What are the key properties of 7-butyl-N,N,5-trimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide?

7-butyl-N,N,5-trimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide has a molecular weight of 531.65 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-butyl-N,N,5-trimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide is sourced from PubChem (CID 139638314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).