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

C30H30N8O3S — CID 19010044

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

methyl 4-[[5-butyl-4-[[4-[[2-(2H-tetrazol-5-yl)benzoyl]amino]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 19010044) has the molecular formula C30H30N8O3S and a molecular weight of 582.69 g/mol. Its IUPAC name is methyl 4-[[5-butyl-4-[[4-[[2-(2H-tetrazol-5-yl)benzoyl]amino]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[5-butyl-4-[[4-[[2-(2H-tetrazol-5-yl)benzoyl]amino]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
• PubChem CID: 19010044
• Molecular Formula: C30H30N8O3S
• Molecular Weight: 582.69 g/mol
• Exact Mass: 582.22
• IUPAC Name: methyl 4-[[5-butyl-4-[[4-[[2-(2H-tetrazol-5-yl)benzoyl]amino]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
• SMILES: CCCCc1nnc(SCc2ccc(C(=O)OC)cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C30H30N8O3S/c1-3-4-9-26-32-35-30(42-19-21-10-14-22(15-11-21)29(40)41-2)38(26)18-20-12-16-23(17-13-20)31-28(39)25-8-6-5-7-24(25)27-33-36-37-34-27/h5-8,10-17H,3-4,9,18-19H2,1-2H3,(H,31,39)(H,33,34,36,37)
• InChIKey: CUWNUEWNKUJFGP-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 140.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[5-butyl-4-[[4-[[2-(2H-tetrazol-5-yl)benzoyl]amino]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 19010044) is methyl 4-[[5-butyl-4-[[4-[[2-(2H-tetrazol-5-yl)benzoyl]amino]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

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

The canonical SMILES for methyl 4-[[5-butyl-4-[[4-[[2-(2H-tetrazol-5-yl)benzoyl]amino]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is CCCCc1nnc(SCc2ccc(C(=O)OC)cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is CUWNUEWNKUJFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O3S/c1-3-4-9-26-32-35-30(42-19-21-10-14-22(15-11-21)29(40)41-2)38(26)18-20-12-16-23(17-13-20)31-28(39)25-8-6-5-7-24(25)27-33-36-37-34-27/h5-8,10-17H,3-4,9,18-19H2,1-2H3,(H,31,39)(H,33,34,36,37).

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

methyl 4-[[5-butyl-4-[[4-[[2-(2H-tetrazol-5-yl)benzoyl]amino]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 582.69 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-butyl-4-[[4-[[2-(2H-tetrazol-5-yl)benzoyl]amino]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 19010044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).