3-[2-(4-methylphenyl)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole

C13H14F3N3S — CID 56793365

IUPAC3-[2-(4-methylphenyl)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCc1ccc(CCSc2nncn2CC(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3S/c1-10-2-4-11(5-3-10)6-7-20-12-18-17-9-19(12)8-13(14,15)16/h2-5,9H,6-8H2,1H3
InChIKeyMFMSQYCAOJWYSC-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.48
Rot. Bonds5

About 3-[2-(4-methylphenyl)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole

3-[2-(4-methylphenyl)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 56793365) has the molecular formula C13H14F3N3S and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID56793365
Molecular FormulaC13H14F3N3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name3-[2-(4-methylphenyl)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCc1ccc(CCSc2nncn2CC(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3S/c1-10-2-4-11(5-3-10)6-7-20-12-18-17-9-19(12)8-13(14,15)16/h2-5,9H,6-8H2,1H3
InChIKeyMFMSQYCAOJWYSC-UHFFFAOYSA-N
XLogP3.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-[2-(4-methylphenyl)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 56793365) is 3-[2-(4-methylphenyl)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-methylphenyl)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-methylphenyl)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole is Cc1ccc(CCSc2nncn2CC(F)(F)F)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is MFMSQYCAOJWYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3S/c1-10-2-4-11(5-3-10)6-7-20-12-18-17-9-19(12)8-13(14,15)16/h2-5,9H,6-8H2,1H3.
What are the key properties of 3-[2-(4-methylphenyl)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-[2-(4-methylphenyl)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 301.34 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 56793365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).