1-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-4-(4-methylphenyl)triazole

C18H16F3N3S — CID 134595379

IUPAC1-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-4-(4-methylphenyl)triazole
SMILESCCSc1cc(C(F)(F)F)ccc1-n1cc(-c2ccc(C)cc2)nn1
InChIInChI=1S/C18H16F3N3S/c1-3-25-17-10-14(18(19,20)21)8-9-16(17)24-11-15(22-23-24)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3
InChIKeyUFTJDTNCSOVTMA-UHFFFAOYSA-N
MW363.41 g/mol
LogP5.37
Rot. Bonds4

About 1-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-4-(4-methylphenyl)triazole

1-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-4-(4-methylphenyl)triazole (PubChem CID 134595379) has the molecular formula C18H16F3N3S and a molecular weight of 363.41 g/mol. Its IUPAC name is 1-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-4-(4-methylphenyl)triazole.

Molecular Properties

Compound Name1-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-4-(4-methylphenyl)triazole
PubChem CID134595379
Molecular FormulaC18H16F3N3S
Molecular Weight363.41 g/mol
Exact Mass363.10
IUPAC Name1-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-4-(4-methylphenyl)triazole
SMILESCCSc1cc(C(F)(F)F)ccc1-n1cc(-c2ccc(C)cc2)nn1
InChIInChI=1S/C18H16F3N3S/c1-3-25-17-10-14(18(19,20)21)8-9-16(17)24-11-15(22-23-24)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3
InChIKeyUFTJDTNCSOVTMA-UHFFFAOYSA-N
XLogP5.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.41
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-4-(4-methylphenyl)triazole?
The IUPAC name of 1-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-4-(4-methylphenyl)triazole (CID 134595379) is 1-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-4-(4-methylphenyl)triazole.
What is the SMILES notation for 1-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-4-(4-methylphenyl)triazole?
The canonical SMILES for 1-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-4-(4-methylphenyl)triazole is CCSc1cc(C(F)(F)F)ccc1-n1cc(-c2ccc(C)cc2)nn1.
What is the InChIKey of 1-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-4-(4-methylphenyl)triazole?
The InChIKey is UFTJDTNCSOVTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3S/c1-3-25-17-10-14(18(19,20)21)8-9-16(17)24-11-15(22-23-24)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3.
What are the key properties of 1-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-4-(4-methylphenyl)triazole?
1-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-4-(4-methylphenyl)triazole has a molecular weight of 363.41 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-4-(4-methylphenyl)triazole is sourced from PubChem (CID 134595379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).