4-(4-methylphenyl)-1-methylsulfonyltriazole

C10H11N3O2S — CID 71551464

IUPAC4-(4-methylphenyl)-1-methylsulfonyltriazole
SMILESCc1ccc(-c2cn(S(C)(=O)=O)nn2)cc1
InChIInChI=1S/C10H11N3O2S/c1-8-3-5-9(6-4-8)10-7-13(12-11-10)16(2,14)15/h3-7H,1-2H3
InChIKeyJWGDMYOHLTXQBD-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.06
Rot. Bonds2

About 4-(4-methylphenyl)-1-methylsulfonyltriazole

4-(4-methylphenyl)-1-methylsulfonyltriazole (PubChem CID 71551464) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is 4-(4-methylphenyl)-1-methylsulfonyltriazole.

Molecular Properties

Compound Name4-(4-methylphenyl)-1-methylsulfonyltriazole
PubChem CID71551464
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Name4-(4-methylphenyl)-1-methylsulfonyltriazole
SMILESCc1ccc(-c2cn(S(C)(=O)=O)nn2)cc1
InChIInChI=1S/C10H11N3O2S/c1-8-3-5-9(6-4-8)10-7-13(12-11-10)16(2,14)15/h3-7H,1-2H3
InChIKeyJWGDMYOHLTXQBD-UHFFFAOYSA-N
XLogP1.06
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-1-methylsulfonyltriazole?
The IUPAC name of 4-(4-methylphenyl)-1-methylsulfonyltriazole (CID 71551464) is 4-(4-methylphenyl)-1-methylsulfonyltriazole.
What is the SMILES notation for 4-(4-methylphenyl)-1-methylsulfonyltriazole?
The canonical SMILES for 4-(4-methylphenyl)-1-methylsulfonyltriazole is Cc1ccc(-c2cn(S(C)(=O)=O)nn2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-1-methylsulfonyltriazole?
The InChIKey is JWGDMYOHLTXQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-8-3-5-9(6-4-8)10-7-13(12-11-10)16(2,14)15/h3-7H,1-2H3.
What are the key properties of 4-(4-methylphenyl)-1-methylsulfonyltriazole?
4-(4-methylphenyl)-1-methylsulfonyltriazole has a molecular weight of 237.28 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-1-methylsulfonyltriazole is sourced from PubChem (CID 71551464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).