3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

C10H8F3N3S — CID 2743576

IUPAC3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
SMILESCSc1n[nH]c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C10H8F3N3S/c1-17-9-14-8(15-16-9)6-2-4-7(5-3-6)10(11,12)13/h2-5H,1H3,(H,14,15,16)
InChIKeyGTRWSTBFARSWCZ-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.21
Rot. Bonds2

About 3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole (PubChem CID 2743576) has the molecular formula C10H8F3N3S and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
PubChem CID2743576
Molecular FormulaC10H8F3N3S
Molecular Weight259.26 g/mol
Exact Mass259.04
IUPAC Name3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
SMILESCSc1n[nH]c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C10H8F3N3S/c1-17-9-14-8(15-16-9)6-2-4-7(5-3-6)10(11,12)13/h2-5H,1H3,(H,14,15,16)
InChIKeyGTRWSTBFARSWCZ-UHFFFAOYSA-N
XLogP3.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Phenyl-4H-1,2,4-triazol-3-amine
CID 95778
3,5-Diphenyl-1H-1,2,4-triazole
CID 16260
3-(4-Chlorophenyl)-5-(methylthio)-4H-1,2,4-triazole
CID 449127
1H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-phenyl-
CID 213226
5-phenyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole
CID 2133314
5-(4-fluorophenyl)-4H-1,2,4-triazol-3-amine
CID 652295
3-methyl-5-phenyl-1H-1,2,4-triazole
CID 594381
5-benzyl-3-(4-methylphenyl)-1H-1,2,4-triazole
CID 2147143
3-Phenyl-5-p-tolyl-S-triazole
CID 134528
5-(4-butylphenyl)-1H-1,2,4-triazol-3-amine
CID 2282389
3-(benzylthio)-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 23723086
3-(Methylsulfanyl)-5-phenyl-1H-1,2,4-triazole
CID 605612

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The IUPAC name of 3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole (CID 2743576) is 3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole is CSc1n[nH]c(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The InChIKey is GTRWSTBFARSWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3S/c1-17-9-14-8(15-16-9)6-2-4-7(5-3-6)10(11,12)13/h2-5H,1H3,(H,14,15,16).
What are the key properties of 3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole has a molecular weight of 259.26 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 2743576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).