3-propan-2-ylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole

C6H8F3N3S — CID 162220520

IUPAC3-propan-2-ylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCC(C)Sc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C6H8F3N3S/c1-3(2)13-5-10-4(11-12-5)6(7,8)9/h3H,1-2H3,(H,10,11,12)
InChIKeyZUBCLADJLUXERY-UHFFFAOYSA-N
MW211.21 g/mol
LogP2.32
Rot. Bonds2

About 3-propan-2-ylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole

3-propan-2-ylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 162220520) has the molecular formula C6H8F3N3S and a molecular weight of 211.21 g/mol. Its IUPAC name is 3-propan-2-ylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-propan-2-ylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID162220520
Molecular FormulaC6H8F3N3S
Molecular Weight211.21 g/mol
Exact Mass211.04
IUPAC Name3-propan-2-ylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCC(C)Sc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C6H8F3N3S/c1-3(2)13-5-10-4(11-12-5)6(7,8)9/h3H,1-2H3,(H,10,11,12)
InChIKeyZUBCLADJLUXERY-UHFFFAOYSA-N
XLogP2.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(methylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 339582
5-(Ethylthio)-3-(Trifluoromethyl)-1H-1,2,4-Triazole
CID 2743588
2-(5-Methyl-2H-[1,2,4]triazol-3-ylsulfanyl)-ethylamine
CID 3157483
3-(ethylsulfanyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-4-amine
CID 17024867
5-(butylsulfanyl)-3-methyl-1H-1,2,4-triazole
CID 20107112
3-butylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 53443783
3-(Propylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 53443784
3-(2,2-dimethylpropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 53637789
3-pentylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 54466918
3-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 54554046
3-heptafluoropropylsulfanyl-5-trifluoromethyl-1H-(1,2,4)-triazole
CID 86076326
5-(2-methylsulfanylethyl)-3-(3,3,3-trifluoropropylsulfanyl)-1H-1,2,4-triazole
CID 90886137

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-propan-2-ylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 162220520) is 3-propan-2-ylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-propan-2-ylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-propan-2-ylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole is CC(C)Sc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 3-propan-2-ylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is ZUBCLADJLUXERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3S/c1-3(2)13-5-10-4(11-12-5)6(7,8)9/h3H,1-2H3,(H,10,11,12).
What are the key properties of 3-propan-2-ylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-propan-2-ylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 211.21 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 162220520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).