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N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dimethylbenzenesulfonamide

C19H22N4O3S — CID 53090292

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dimethylbenzenesulfonamide
SMILESCOc1ccc(-c2n[nH]c(CCNS(=O)(=O)c3ccc(C)cc3C)n2)cc1
InChIInChI=1S/C19H22N4O3S/c1-13-4-9-17(14(2)12-13)27(24,25)20-11-10-18-21-19(23-22-18)15-5-7-16(26-3)8-6-15/h4-9,12,20H,10-11H2,1-3H3,(H,21,22,23)
InChIKeyDNHQKIBTVPXKEG-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.62
Rot. Bonds7

About N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dimethylbenzenesulfonamide

N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dimethylbenzenesulfonamide (PubChem CID 53090292) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dimethylbenzenesulfonamide
PubChem CID53090292
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC NameN-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dimethylbenzenesulfonamide
SMILESCOc1ccc(-c2n[nH]c(CCNS(=O)(=O)c3ccc(C)cc3C)n2)cc1
InChIInChI=1S/C19H22N4O3S/c1-13-4-9-17(14(2)12-13)27(24,25)20-11-10-18-21-19(23-22-18)15-5-7-16(26-3)8-6-15/h4-9,12,20H,10-11H2,1-3H3,(H,21,22,23)
InChIKeyDNHQKIBTVPXKEG-UHFFFAOYSA-N
XLogP2.62
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dimethylbenzenesulfonamide (CID 53090292) is N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dimethylbenzenesulfonamide is COc1ccc(-c2n[nH]c(CCNS(=O)(=O)c3ccc(C)cc3C)n2)cc1.
What is the InChIKey of N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dimethylbenzenesulfonamide?
The InChIKey is DNHQKIBTVPXKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-13-4-9-17(14(2)12-13)27(24,25)20-11-10-18-21-19(23-22-18)15-5-7-16(26-3)8-6-15/h4-9,12,20H,10-11H2,1-3H3,(H,21,22,23).
What are the key properties of N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dimethylbenzenesulfonamide?
N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dimethylbenzenesulfonamide has a molecular weight of 386.48 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 53090292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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