N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylsulfanylbenzamide

C23H20N4O2S — CID 71856713

IUPACN-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylsulfanylbenzamide
SMILESCOc1ccc(-n2cc(CNC(=O)c3ccccc3Sc3ccccc3)nn2)cc1
InChIInChI=1S/C23H20N4O2S/c1-29-19-13-11-18(12-14-19)27-16-17(25-26-27)15-24-23(28)21-9-5-6-10-22(21)30-20-7-3-2-4-8-20/h2-14,16H,15H2,1H3,(H,24,28)
InChIKeyIQKAAHYWJVUHEH-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.36
Rot. Bonds7

About N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylsulfanylbenzamide

N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylsulfanylbenzamide (PubChem CID 71856713) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylsulfanylbenzamide.

Molecular Properties

Compound NameN-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylsulfanylbenzamide
PubChem CID71856713
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC NameN-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylsulfanylbenzamide
SMILESCOc1ccc(-n2cc(CNC(=O)c3ccccc3Sc3ccccc3)nn2)cc1
InChIInChI=1S/C23H20N4O2S/c1-29-19-13-11-18(12-14-19)27-16-17(25-26-27)15-24-23(28)21-9-5-6-10-22(21)30-20-7-3-2-4-8-20/h2-14,16H,15H2,1H3,(H,24,28)
InChIKeyIQKAAHYWJVUHEH-UHFFFAOYSA-N
XLogP4.36
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylsulfanylbenzamide 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-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylsulfanylbenzamide?
The IUPAC name of N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylsulfanylbenzamide (CID 71856713) is N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylsulfanylbenzamide.
What is the SMILES notation for N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylsulfanylbenzamide?
The canonical SMILES for N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylsulfanylbenzamide is COc1ccc(-n2cc(CNC(=O)c3ccccc3Sc3ccccc3)nn2)cc1.
What is the InChIKey of N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylsulfanylbenzamide?
The InChIKey is IQKAAHYWJVUHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-29-19-13-11-18(12-14-19)27-16-17(25-26-27)15-24-23(28)21-9-5-6-10-22(21)30-20-7-3-2-4-8-20/h2-14,16H,15H2,1H3,(H,24,28).
What are the key properties of N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylsulfanylbenzamide?
N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylsulfanylbenzamide has a molecular weight of 416.51 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylsulfanylbenzamide is sourced from PubChem (CID 71856713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).