5-methyl-1-(4-methylsulfanylphenyl)-4-phenyltriazole

C16H15N3S — CID 118737666

IUPAC5-methyl-1-(4-methylsulfanylphenyl)-4-phenyltriazole
SMILESCSc1ccc(-n2nnc(-c3ccccc3)c2C)cc1
InChIInChI=1S/C16H15N3S/c1-12-16(13-6-4-3-5-7-13)17-18-19(12)14-8-10-15(20-2)11-9-14/h3-11H,1-2H3
InChIKeySFROFLZRPJGXLE-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.96
Rot. Bonds3

About 5-methyl-1-(4-methylsulfanylphenyl)-4-phenyltriazole

5-methyl-1-(4-methylsulfanylphenyl)-4-phenyltriazole (PubChem CID 118737666) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 5-methyl-1-(4-methylsulfanylphenyl)-4-phenyltriazole.

Molecular Properties

Compound Name5-methyl-1-(4-methylsulfanylphenyl)-4-phenyltriazole
PubChem CID118737666
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name5-methyl-1-(4-methylsulfanylphenyl)-4-phenyltriazole
SMILESCSc1ccc(-n2nnc(-c3ccccc3)c2C)cc1
InChIInChI=1S/C16H15N3S/c1-12-16(13-6-4-3-5-7-13)17-18-19(12)14-8-10-15(20-2)11-9-14/h3-11H,1-2H3
InChIKeySFROFLZRPJGXLE-UHFFFAOYSA-N
XLogP3.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-methylsulfanylphenyl)-4-phenyltriazole?
The IUPAC name of 5-methyl-1-(4-methylsulfanylphenyl)-4-phenyltriazole (CID 118737666) is 5-methyl-1-(4-methylsulfanylphenyl)-4-phenyltriazole.
What is the SMILES notation for 5-methyl-1-(4-methylsulfanylphenyl)-4-phenyltriazole?
The canonical SMILES for 5-methyl-1-(4-methylsulfanylphenyl)-4-phenyltriazole is CSc1ccc(-n2nnc(-c3ccccc3)c2C)cc1.
What is the InChIKey of 5-methyl-1-(4-methylsulfanylphenyl)-4-phenyltriazole?
The InChIKey is SFROFLZRPJGXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-12-16(13-6-4-3-5-7-13)17-18-19(12)14-8-10-15(20-2)11-9-14/h3-11H,1-2H3.
What are the key properties of 5-methyl-1-(4-methylsulfanylphenyl)-4-phenyltriazole?
5-methyl-1-(4-methylsulfanylphenyl)-4-phenyltriazole has a molecular weight of 281.38 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-methylsulfanylphenyl)-4-phenyltriazole is sourced from PubChem (CID 118737666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).