N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide

C13H18N4O3S — CID 83098109

IUPACN-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)n1
InChIInChI=1S/C13H18N4O3S/c1-7-6-8(2)10(4)11(9(7)3)21(18,19)17-12-14-13(20-5)16-15-12/h6H,1-5H3,(H2,14,15,16,17)
InChIKeyJWIMSBRYCKDOPH-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.85
Rot. Bonds4

About N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide

N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide (PubChem CID 83098109) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide
PubChem CID83098109
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)n1
InChIInChI=1S/C13H18N4O3S/c1-7-6-8(2)10(4)11(9(7)3)21(18,19)17-12-14-13(20-5)16-15-12/h6H,1-5H3,(H2,14,15,16,17)
InChIKeyJWIMSBRYCKDOPH-UHFFFAOYSA-N
XLogP1.85
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide?
The IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide (CID 83098109) is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide.
What is the SMILES notation for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide?
The canonical SMILES for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide is COc1n[nH]c(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)n1.
What is the InChIKey of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide?
The InChIKey is JWIMSBRYCKDOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-7-6-8(2)10(4)11(9(7)3)21(18,19)17-12-14-13(20-5)16-15-12/h6H,1-5H3,(H2,14,15,16,17).
What are the key properties of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide?
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide has a molecular weight of 310.38 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide is sourced from PubChem (CID 83098109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).