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

C19H23N5O3S — CID 59532157

IUPAC4-[5-benzyl-3-[[2-hydroxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESCN(CCO)Cc1nc(Cc2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C19H23N5O3S/c1-23(11-12-25)14-18-21-19(13-15-5-3-2-4-6-15)24(22-18)16-7-9-17(10-8-16)28(20,26)27/h2-10,25H,11-14H2,1H3,(H2,20,26,27)
InChIKeyDILMQBLSGUEDNI-UHFFFAOYSA-N
MW401.49 g/mol
LogP0.93
Rot. Bonds8

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

4-[5-benzyl-3-[[2-hydroxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide (PubChem CID 59532157) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 4-[5-benzyl-3-[[2-hydroxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-benzyl-3-[[2-hydroxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide
PubChem CID59532157
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name4-[5-benzyl-3-[[2-hydroxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESCN(CCO)Cc1nc(Cc2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C19H23N5O3S/c1-23(11-12-25)14-18-21-19(13-15-5-3-2-4-6-15)24(22-18)16-7-9-17(10-8-16)28(20,26)27/h2-10,25H,11-14H2,1H3,(H2,20,26,27)
InChIKeyDILMQBLSGUEDNI-UHFFFAOYSA-N
XLogP0.93
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 50.93
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-[[2-hydroxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-benzyl-3-[[2-hydroxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide (CID 59532157) is 4-[5-benzyl-3-[[2-hydroxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-benzyl-3-[[2-hydroxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-benzyl-3-[[2-hydroxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide is CN(CCO)Cc1nc(Cc2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 4-[5-benzyl-3-[[2-hydroxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
The InChIKey is DILMQBLSGUEDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-23(11-12-25)14-18-21-19(13-15-5-3-2-4-6-15)24(22-18)16-7-9-17(10-8-16)28(20,26)27/h2-10,25H,11-14H2,1H3,(H2,20,26,27).
What are the key properties of 4-[5-benzyl-3-[[2-hydroxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
4-[5-benzyl-3-[[2-hydroxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide has a molecular weight of 401.49 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-benzyl-3-[[2-hydroxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 59532157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).