4-[5-benzyl-3-[[(4-methoxyphenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide

C24H25N5O3S — CID 59532018

IUPAC4-[5-benzyl-3-[[(4-methoxyphenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(CNCc2nc(Cc3ccccc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C24H25N5O3S/c1-32-21-11-7-19(8-12-21)16-26-17-23-27-24(15-18-5-3-2-4-6-18)29(28-23)20-9-13-22(14-10-20)33(25,30)31/h2-14,26H,15-17H2,1H3,(H2,25,30,31)
InChIKeyOFDXDFZMWKTIOH-UHFFFAOYSA-N
MW463.56 g/mol
LogP2.80
Rot. Bonds9

About 4-[5-benzyl-3-[[(4-methoxyphenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide

4-[5-benzyl-3-[[(4-methoxyphenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide (PubChem CID 59532018) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is 4-[5-benzyl-3-[[(4-methoxyphenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-benzyl-3-[[(4-methoxyphenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide
PubChem CID59532018
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name4-[5-benzyl-3-[[(4-methoxyphenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(CNCc2nc(Cc3ccccc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C24H25N5O3S/c1-32-21-11-7-19(8-12-21)16-26-17-23-27-24(15-18-5-3-2-4-6-18)29(28-23)20-9-13-22(14-10-20)33(25,30)31/h2-14,26H,15-17H2,1H3,(H2,25,30,31)
InChIKeyOFDXDFZMWKTIOH-UHFFFAOYSA-N
XLogP2.80
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-benzyl-3-[[(4-methoxyphenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-benzyl-3-[[(4-methoxyphenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide (CID 59532018) is 4-[5-benzyl-3-[[(4-methoxyphenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-benzyl-3-[[(4-methoxyphenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-benzyl-3-[[(4-methoxyphenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide is COc1ccc(CNCc2nc(Cc3ccccc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1.
What is the InChIKey of 4-[5-benzyl-3-[[(4-methoxyphenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
The InChIKey is OFDXDFZMWKTIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-32-21-11-7-19(8-12-21)16-26-17-23-27-24(15-18-5-3-2-4-6-18)29(28-23)20-9-13-22(14-10-20)33(25,30)31/h2-14,26H,15-17H2,1H3,(H2,25,30,31).
What are the key properties of 4-[5-benzyl-3-[[(4-methoxyphenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
4-[5-benzyl-3-[[(4-methoxyphenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide has a molecular weight of 463.56 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-benzyl-3-[[(4-methoxyphenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 59532018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).