3-ethyl-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole

C13H17N3O2S — CID 71934683

IUPAC3-ethyl-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
SMILESCCc1nnc(CS(=O)(=O)c2ccc(C)cc2)n1C
InChIInChI=1S/C13H17N3O2S/c1-4-12-14-15-13(16(12)3)9-19(17,18)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3
InChIKeyDGNKGJJVSAJTBW-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.66
Rot. Bonds4

About 3-ethyl-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole

3-ethyl-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole (PubChem CID 71934683) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-ethyl-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-ethyl-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
PubChem CID71934683
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name3-ethyl-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
SMILESCCc1nnc(CS(=O)(=O)c2ccc(C)cc2)n1C
InChIInChI=1S/C13H17N3O2S/c1-4-12-14-15-13(16(12)3)9-19(17,18)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3
InChIKeyDGNKGJJVSAJTBW-UHFFFAOYSA-N
XLogP1.66
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole?
The IUPAC name of 3-ethyl-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole (CID 71934683) is 3-ethyl-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole.
What is the SMILES notation for 3-ethyl-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole?
The canonical SMILES for 3-ethyl-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole is CCc1nnc(CS(=O)(=O)c2ccc(C)cc2)n1C.
What is the InChIKey of 3-ethyl-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole?
The InChIKey is DGNKGJJVSAJTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-4-12-14-15-13(16(12)3)9-19(17,18)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3.
What are the key properties of 3-ethyl-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole?
3-ethyl-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole has a molecular weight of 279.37 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole is sourced from PubChem (CID 71934683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).