4-methyl-5-(methylsulfonylmethyl)-2-phenyltriazole

C11H13N3O2S — CID 598973

IUPAC4-methyl-5-(methylsulfonylmethyl)-2-phenyltriazole
SMILESCc1nn(-c2ccccc2)nc1CS(C)(=O)=O
InChIInChI=1S/C11H13N3O2S/c1-9-11(8-17(2,15)16)13-14(12-9)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKeyVPFADDJOPVBXCM-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.12
Rot. Bonds3

About 4-methyl-5-(methylsulfonylmethyl)-2-phenyltriazole

4-methyl-5-(methylsulfonylmethyl)-2-phenyltriazole (PubChem CID 598973) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-methyl-5-(methylsulfonylmethyl)-2-phenyltriazole.

Molecular Properties

Compound Name4-methyl-5-(methylsulfonylmethyl)-2-phenyltriazole
PubChem CID598973
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name4-methyl-5-(methylsulfonylmethyl)-2-phenyltriazole
SMILESCc1nn(-c2ccccc2)nc1CS(C)(=O)=O
InChIInChI=1S/C11H13N3O2S/c1-9-11(8-17(2,15)16)13-14(12-9)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKeyVPFADDJOPVBXCM-UHFFFAOYSA-N
XLogP1.12
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(methylsulfonylmethyl)-2-phenyltriazole?
The IUPAC name of 4-methyl-5-(methylsulfonylmethyl)-2-phenyltriazole (CID 598973) is 4-methyl-5-(methylsulfonylmethyl)-2-phenyltriazole.
What is the SMILES notation for 4-methyl-5-(methylsulfonylmethyl)-2-phenyltriazole?
The canonical SMILES for 4-methyl-5-(methylsulfonylmethyl)-2-phenyltriazole is Cc1nn(-c2ccccc2)nc1CS(C)(=O)=O.
What is the InChIKey of 4-methyl-5-(methylsulfonylmethyl)-2-phenyltriazole?
The InChIKey is VPFADDJOPVBXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-9-11(8-17(2,15)16)13-14(12-9)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3.
What are the key properties of 4-methyl-5-(methylsulfonylmethyl)-2-phenyltriazole?
4-methyl-5-(methylsulfonylmethyl)-2-phenyltriazole has a molecular weight of 251.31 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(methylsulfonylmethyl)-2-phenyltriazole is sourced from PubChem (CID 598973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).