4-[4-[(3-methylphenoxy)methyl]triazol-1-yl]benzenesulfonamide

C16H16N4O3S — CID 134152542

IUPAC4-[4-[(3-methylphenoxy)methyl]triazol-1-yl]benzenesulfonamide
SMILESCc1cccc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)c1
InChIInChI=1S/C16H16N4O3S/c1-12-3-2-4-15(9-12)23-11-13-10-20(19-18-13)14-5-7-16(8-6-14)24(17,21)22/h2-10H,11H2,1H3,(H2,17,21,22)
InChIKeyUNZZLOVGLHERDP-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.80
Rot. Bonds5

About 4-[4-[(3-methylphenoxy)methyl]triazol-1-yl]benzenesulfonamide

4-[4-[(3-methylphenoxy)methyl]triazol-1-yl]benzenesulfonamide (PubChem CID 134152542) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 4-[4-[(3-methylphenoxy)methyl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(3-methylphenoxy)methyl]triazol-1-yl]benzenesulfonamide
PubChem CID134152542
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name4-[4-[(3-methylphenoxy)methyl]triazol-1-yl]benzenesulfonamide
SMILESCc1cccc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)c1
InChIInChI=1S/C16H16N4O3S/c1-12-3-2-4-15(9-12)23-11-13-10-20(19-18-13)14-5-7-16(8-6-14)24(17,21)22/h2-10H,11H2,1H3,(H2,17,21,22)
InChIKeyUNZZLOVGLHERDP-UHFFFAOYSA-N
XLogP1.80
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-methylphenoxy)methyl]triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[(3-methylphenoxy)methyl]triazol-1-yl]benzenesulfonamide (CID 134152542) is 4-[4-[(3-methylphenoxy)methyl]triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[(3-methylphenoxy)methyl]triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[(3-methylphenoxy)methyl]triazol-1-yl]benzenesulfonamide is Cc1cccc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)c1.
What is the InChIKey of 4-[4-[(3-methylphenoxy)methyl]triazol-1-yl]benzenesulfonamide?
The InChIKey is UNZZLOVGLHERDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-12-3-2-4-15(9-12)23-11-13-10-20(19-18-13)14-5-7-16(8-6-14)24(17,21)22/h2-10H,11H2,1H3,(H2,17,21,22).
What are the key properties of 4-[4-[(3-methylphenoxy)methyl]triazol-1-yl]benzenesulfonamide?
4-[4-[(3-methylphenoxy)methyl]triazol-1-yl]benzenesulfonamide has a molecular weight of 344.40 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-methylphenoxy)methyl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 134152542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).