3-(4-methoxyphenyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole

C11H13N3O3S — CID 3088014

IUPAC3-(4-methoxyphenyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(S(C)(=O)=O)n2C)cc1
InChIInChI=1S/C11H13N3O3S/c1-14-10(12-13-11(14)18(3,15)16)8-4-6-9(17-2)7-5-8/h4-7H,1-3H3
InChIKeyGNHBSIFYQATKHI-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.89
Rot. Bonds3

About 3-(4-methoxyphenyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole

3-(4-methoxyphenyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole (PubChem CID 3088014) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole
PubChem CID3088014
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name3-(4-methoxyphenyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(S(C)(=O)=O)n2C)cc1
InChIInChI=1S/C11H13N3O3S/c1-14-10(12-13-11(14)18(3,15)16)8-4-6-9(17-2)7-5-8/h4-7H,1-3H3
InChIKeyGNHBSIFYQATKHI-UHFFFAOYSA-N
XLogP0.89
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole?
The IUPAC name of 3-(4-methoxyphenyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole (CID 3088014) is 3-(4-methoxyphenyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole?
The canonical SMILES for 3-(4-methoxyphenyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole is COc1ccc(-c2nnc(S(C)(=O)=O)n2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole?
The InChIKey is GNHBSIFYQATKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-14-10(12-13-11(14)18(3,15)16)8-4-6-9(17-2)7-5-8/h4-7H,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole?
3-(4-methoxyphenyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole has a molecular weight of 267.31 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole is sourced from PubChem (CID 3088014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).