5-(3,5-dimethylphenyl)-4-methylsulfinyl-1-phenyltriazole

C17H17N3OS — CID 177309767

IUPAC5-(3,5-dimethylphenyl)-4-methylsulfinyl-1-phenyltriazole
SMILESCc1cc(C)cc(-c2c(S(C)=O)nnn2-c2ccccc2)c1
InChIInChI=1S/C17H17N3OS/c1-12-9-13(2)11-14(10-12)16-17(22(3)21)18-19-20(16)15-7-5-4-6-8-15/h4-11H,1-3H3
InChIKeyNITZVHFVLHVOGY-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.29
Rot. Bonds3

About 5-(3,5-dimethylphenyl)-4-methylsulfinyl-1-phenyltriazole

5-(3,5-dimethylphenyl)-4-methylsulfinyl-1-phenyltriazole (PubChem CID 177309767) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 5-(3,5-dimethylphenyl)-4-methylsulfinyl-1-phenyltriazole.

Molecular Properties

Compound Name5-(3,5-dimethylphenyl)-4-methylsulfinyl-1-phenyltriazole
PubChem CID177309767
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name5-(3,5-dimethylphenyl)-4-methylsulfinyl-1-phenyltriazole
SMILESCc1cc(C)cc(-c2c(S(C)=O)nnn2-c2ccccc2)c1
InChIInChI=1S/C17H17N3OS/c1-12-9-13(2)11-14(10-12)16-17(22(3)21)18-19-20(16)15-7-5-4-6-8-15/h4-11H,1-3H3
InChIKeyNITZVHFVLHVOGY-UHFFFAOYSA-N
XLogP3.29
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole
CID 58609348
1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940424
1-(3,5-dimethylphenyl)-5-phenyltriazole-4-carbonitrile
CID 82198728
6,8-dimethyl-1-phenyl-4H-chromeno[3,4-d]triazole
CID 57384221
6-methyl-3-phenyl-1,2,3-benzotriazin-4-one
CID 132525992
1,5-diphenyltriazole-4-carboxylic acid
CID 7009913
N-(3-methylphenyl)-1,5-diphenyltriazole-4-carboxamide
CID 16651444
2-[1-(3-methylphenyl)-5-phenyltriazol-4-yl]acetic acid
CID 82198087
5,6-dimethyl-12,13-bis(methylsulfinyl)-2,9-diphenyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene
CID 58462216
5-(4-methylphenyl)-3-phenyltriazol-4-amine
CID 82370748
5-methyl-1-phenyl-4-(4-phenylphenyl)triazole
CID 140714399
5-methyl-1-phenyltriazol-4-ol
CID 15257136

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylphenyl)-4-methylsulfinyl-1-phenyltriazole?
The IUPAC name of 5-(3,5-dimethylphenyl)-4-methylsulfinyl-1-phenyltriazole (CID 177309767) is 5-(3,5-dimethylphenyl)-4-methylsulfinyl-1-phenyltriazole.
What is the SMILES notation for 5-(3,5-dimethylphenyl)-4-methylsulfinyl-1-phenyltriazole?
The canonical SMILES for 5-(3,5-dimethylphenyl)-4-methylsulfinyl-1-phenyltriazole is Cc1cc(C)cc(-c2c(S(C)=O)nnn2-c2ccccc2)c1.
What is the InChIKey of 5-(3,5-dimethylphenyl)-4-methylsulfinyl-1-phenyltriazole?
The InChIKey is NITZVHFVLHVOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-12-9-13(2)11-14(10-12)16-17(22(3)21)18-19-20(16)15-7-5-4-6-8-15/h4-11H,1-3H3.
What are the key properties of 5-(3,5-dimethylphenyl)-4-methylsulfinyl-1-phenyltriazole?
5-(3,5-dimethylphenyl)-4-methylsulfinyl-1-phenyltriazole has a molecular weight of 311.41 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylphenyl)-4-methylsulfinyl-1-phenyltriazole is sourced from PubChem (CID 177309767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).