N-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide

C29H30N8O2S — CID 10053393

IUPACN-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide
SMILESCCCCc1nnc(SCc2ccc(OC)cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H30N8O2S/c1-3-4-9-26-31-34-29(40-19-21-12-16-23(39-2)17-13-21)37(26)18-20-10-14-22(15-11-20)30-28(38)25-8-6-5-7-24(25)27-32-35-36-33-27/h5-8,10-17H,3-4,9,18-19H2,1-2H3,(H,30,38)(H,32,33,35,36)
InChIKeyNODXAMFYUHYYBY-UHFFFAOYSA-N
MW554.68 g/mol
LogP5.40
Rot. Bonds12

About N-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide

N-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide (PubChem CID 10053393) has the molecular formula C29H30N8O2S and a molecular weight of 554.68 g/mol. Its IUPAC name is N-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide
PubChem CID10053393
Molecular FormulaC29H30N8O2S
Molecular Weight554.68 g/mol
Exact Mass554.22
IUPAC NameN-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide
SMILESCCCCc1nnc(SCc2ccc(OC)cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H30N8O2S/c1-3-4-9-26-31-34-29(40-19-21-12-16-23(39-2)17-13-21)37(26)18-20-10-14-22(15-11-20)30-28(38)25-8-6-5-7-24(25)27-32-35-36-33-27/h5-8,10-17H,3-4,9,18-19H2,1-2H3,(H,30,38)(H,32,33,35,36)
InChIKeyNODXAMFYUHYYBY-UHFFFAOYSA-N
XLogP5.40
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.68
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of N-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide (CID 10053393) is N-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for N-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for N-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide is CCCCc1nnc(SCc2ccc(OC)cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of N-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide?
The InChIKey is NODXAMFYUHYYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O2S/c1-3-4-9-26-31-34-29(40-19-21-12-16-23(39-2)17-13-21)37(26)18-20-10-14-22(15-11-20)30-28(38)25-8-6-5-7-24(25)27-32-35-36-33-27/h5-8,10-17H,3-4,9,18-19H2,1-2H3,(H,30,38)(H,32,33,35,36).
What are the key properties of N-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide?
N-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide has a molecular weight of 554.68 g/mol, XLogP of 5.40, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 10053393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).