4-[3-methyl-5-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide

C15H18N6O2S — CID 72846184

IUPAC4-[3-methyl-5-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESCc1nc(CCn2ccnc2C)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C15H18N6O2S/c1-11-18-15(7-9-20-10-8-17-12(20)2)21(19-11)13-3-5-14(6-4-13)24(16,22)23/h3-6,8,10H,7,9H2,1-2H3,(H2,16,22,23)
InChIKeyMHUULCZQBNNPIY-UHFFFAOYSA-N
MW346.42 g/mol
LogP0.97
Rot. Bonds5

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

4-[3-methyl-5-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide (PubChem CID 72846184) has the molecular formula C15H18N6O2S and a molecular weight of 346.42 g/mol. Its IUPAC name is 4-[3-methyl-5-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-methyl-5-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide
PubChem CID72846184
Molecular FormulaC15H18N6O2S
Molecular Weight346.42 g/mol
Exact Mass346.12
IUPAC Name4-[3-methyl-5-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESCc1nc(CCn2ccnc2C)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C15H18N6O2S/c1-11-18-15(7-9-20-10-8-17-12(20)2)21(19-11)13-3-5-14(6-4-13)24(16,22)23/h3-6,8,10H,7,9H2,1-2H3,(H2,16,22,23)
InChIKeyMHUULCZQBNNPIY-UHFFFAOYSA-N
XLogP0.97
TPSA108.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-methyl-5-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide (CID 72846184) is 4-[3-methyl-5-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-methyl-5-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-methyl-5-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide is Cc1nc(CCn2ccnc2C)n(-c2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 4-[3-methyl-5-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
The InChIKey is MHUULCZQBNNPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O2S/c1-11-18-15(7-9-20-10-8-17-12(20)2)21(19-11)13-3-5-14(6-4-13)24(16,22)23/h3-6,8,10H,7,9H2,1-2H3,(H2,16,22,23).
What are the key properties of 4-[3-methyl-5-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
4-[3-methyl-5-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide has a molecular weight of 346.42 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 72846184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).