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

C10H8F3N3S — CID 13162107

IUPAC5-methylsulfanyl-1-phenyl-3-(trifluoromethyl)-1,2,4-triazole
SMILESCSc1nc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C10H8F3N3S/c1-17-9-14-8(10(11,12)13)15-16(9)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyMENFNKHKBIQYGK-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.01
Rot. Bonds2

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

5-methylsulfanyl-1-phenyl-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 13162107) has the molecular formula C10H8F3N3S and a molecular weight of 259.26 g/mol. Its IUPAC name is 5-methylsulfanyl-1-phenyl-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-methylsulfanyl-1-phenyl-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID13162107
Molecular FormulaC10H8F3N3S
Molecular Weight259.26 g/mol
Exact Mass259.04
IUPAC Name5-methylsulfanyl-1-phenyl-3-(trifluoromethyl)-1,2,4-triazole
SMILESCSc1nc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C10H8F3N3S/c1-17-9-14-8(10(11,12)13)15-16(9)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyMENFNKHKBIQYGK-UHFFFAOYSA-N
XLogP3.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Methyl-3-(methylthio)-1,4-diphenyl-1H-1,2,4-triazolium iodide
CID 12217212
2-[(5-Methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 16196670
3,5-Dimethyl-4-phenyl-1,2,4-triazole
CID 12216888
3-methyl-1-phenyl-1H-1,2,4-triazol-5-amine
CID 11629673
5-(Methylthio)-1-phenyl-1H-tetrazole
CID 285118
3-(methylthio)-1-phenyl-1H-1,2,4-triazol-5-amine
CID 2818502
5-bromo-3-methyl-1-phenyl-1H-1,2,4-triazole
CID 12217066
5-chloro-3-methyl-1-phenyl-1H-1,2,4-triazole
CID 13714259
3-chloro-5-methyl-4-phenyl-4H-1,2,4-triazole
CID 19014022
(4,5-Diphenyl(1,2,4-triazol-3-ylthio))difluoromethane
CID 975037
5-[[4-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole
CID 2569850
3,5-Bis(heptafluoropropyl)-1-phenyl-1,2,4-tri-azole
CID 259675

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-1-phenyl-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 5-methylsulfanyl-1-phenyl-3-(trifluoromethyl)-1,2,4-triazole (CID 13162107) is 5-methylsulfanyl-1-phenyl-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 5-methylsulfanyl-1-phenyl-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 5-methylsulfanyl-1-phenyl-3-(trifluoromethyl)-1,2,4-triazole is CSc1nc(C(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of 5-methylsulfanyl-1-phenyl-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is MENFNKHKBIQYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3S/c1-17-9-14-8(10(11,12)13)15-16(9)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of 5-methylsulfanyl-1-phenyl-3-(trifluoromethyl)-1,2,4-triazole?
5-methylsulfanyl-1-phenyl-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 259.26 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-1-phenyl-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 13162107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).