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

C6H8F3N3S — CID 53443784

IUPAC3-propylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCCCSc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C6H8F3N3S/c1-2-3-13-5-10-4(11-12-5)6(7,8)9/h2-3H2,1H3,(H,10,11,12)
InChIKeyPRELGAZLRQSSOS-UHFFFAOYSA-N
MW211.21 g/mol
LogP2.33
Rot. Bonds3

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

3-propylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 53443784) has the molecular formula C6H8F3N3S and a molecular weight of 211.21 g/mol. Its IUPAC name is 3-propylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-propylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID53443784
Molecular FormulaC6H8F3N3S
Molecular Weight211.21 g/mol
Exact Mass211.04
IUPAC Name3-propylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCCCSc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C6H8F3N3S/c1-2-3-13-5-10-4(11-12-5)6(7,8)9/h2-3H2,1H3,(H,10,11,12)
InChIKeyPRELGAZLRQSSOS-UHFFFAOYSA-N
XLogP2.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 52.33
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
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-(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
5-(1-methylsulfanylethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 130311229
5-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1H-1,2,4-triazole
CID 130727631

Frequently Asked Questions

What is the IUPAC name of 3-propylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-propylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 53443784) is 3-propylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-propylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-propylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole is CCCSc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 3-propylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is PRELGAZLRQSSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3S/c1-2-3-13-5-10-4(11-12-5)6(7,8)9/h2-3H2,1H3,(H,10,11,12).
What are the key properties of 3-propylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-propylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 211.21 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 53443784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).