2,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide

C12H16N4O3S — CID 82911452

IUPAC2,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)c(C)cc1OCc1nncn1C
InChIInChI=1S/C12H16N4O3S/c1-8-5-11(20(13,17)18)9(2)4-10(8)19-6-12-15-14-7-16(12)3/h4-5,7H,6H2,1-3H3,(H2,13,17,18)
InChIKeyVHRVCONKISJTTK-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.66
Rot. Bonds4

About 2,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide

2,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide (PubChem CID 82911452) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide
PubChem CID82911452
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name2,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)c(C)cc1OCc1nncn1C
InChIInChI=1S/C12H16N4O3S/c1-8-5-11(20(13,17)18)9(2)4-10(8)19-6-12-15-14-7-16(12)3/h4-5,7H,6H2,1-3H3,(H2,13,17,18)
InChIKeyVHRVCONKISJTTK-UHFFFAOYSA-N
XLogP0.66
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide?
The IUPAC name of 2,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide (CID 82911452) is 2,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide?
The canonical SMILES for 2,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide is Cc1cc(S(N)(=O)=O)c(C)cc1OCc1nncn1C.
What is the InChIKey of 2,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide?
The InChIKey is VHRVCONKISJTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-8-5-11(20(13,17)18)9(2)4-10(8)19-6-12-15-14-7-16(12)3/h4-5,7H,6H2,1-3H3,(H2,13,17,18).
What are the key properties of 2,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide?
2,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide has a molecular weight of 296.35 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide is sourced from PubChem (CID 82911452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).