1-[2-(4-methylphenyl)sulfonylethyl]-5-phenyltriazole

C17H17N3O2S — CID 102177690

IUPAC1-[2-(4-methylphenyl)sulfonylethyl]-5-phenyltriazole
SMILESCc1ccc(S(=O)(=O)CCn2nncc2-c2ccccc2)cc1
InChIInChI=1S/C17H17N3O2S/c1-14-7-9-16(10-8-14)23(21,22)12-11-20-17(13-18-19-20)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3
InChIKeyKWFRRUVSISTPPK-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.73
Rot. Bonds5

About 1-[2-(4-methylphenyl)sulfonylethyl]-5-phenyltriazole

1-[2-(4-methylphenyl)sulfonylethyl]-5-phenyltriazole (PubChem CID 102177690) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)sulfonylethyl]-5-phenyltriazole.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)sulfonylethyl]-5-phenyltriazole
PubChem CID102177690
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name1-[2-(4-methylphenyl)sulfonylethyl]-5-phenyltriazole
SMILESCc1ccc(S(=O)(=O)CCn2nncc2-c2ccccc2)cc1
InChIInChI=1S/C17H17N3O2S/c1-14-7-9-16(10-8-14)23(21,22)12-11-20-17(13-18-19-20)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3
InChIKeyKWFRRUVSISTPPK-UHFFFAOYSA-N
XLogP2.73
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)sulfonylethyl]-5-phenyltriazole?
The IUPAC name of 1-[2-(4-methylphenyl)sulfonylethyl]-5-phenyltriazole (CID 102177690) is 1-[2-(4-methylphenyl)sulfonylethyl]-5-phenyltriazole.
What is the SMILES notation for 1-[2-(4-methylphenyl)sulfonylethyl]-5-phenyltriazole?
The canonical SMILES for 1-[2-(4-methylphenyl)sulfonylethyl]-5-phenyltriazole is Cc1ccc(S(=O)(=O)CCn2nncc2-c2ccccc2)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)sulfonylethyl]-5-phenyltriazole?
The InChIKey is KWFRRUVSISTPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-14-7-9-16(10-8-14)23(21,22)12-11-20-17(13-18-19-20)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3.
What are the key properties of 1-[2-(4-methylphenyl)sulfonylethyl]-5-phenyltriazole?
1-[2-(4-methylphenyl)sulfonylethyl]-5-phenyltriazole has a molecular weight of 327.41 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)sulfonylethyl]-5-phenyltriazole is sourced from PubChem (CID 102177690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).