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

C8H12F3N3S — CID 54466918

IUPAC3-pentylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCCCCCSc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C8H12F3N3S/c1-2-3-4-5-15-7-12-6(13-14-7)8(9,10)11/h2-5H2,1H3,(H,12,13,14)
InChIKeyMQKAQMCQGBJCPL-UHFFFAOYSA-N
MW239.27 g/mol
LogP3.11
Rot. Bonds5

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

3-pentylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 54466918) has the molecular formula C8H12F3N3S and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-pentylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-pentylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID54466918
Molecular FormulaC8H12F3N3S
Molecular Weight239.27 g/mol
Exact Mass239.07
IUPAC Name3-pentylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCCCCCSc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C8H12F3N3S/c1-2-3-4-5-15-7-12-6(13-14-7)8(9,10)11/h2-5H2,1H3,(H,12,13,14)
InChIKeyMQKAQMCQGBJCPL-UHFFFAOYSA-N
XLogP3.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
5-tert-butyl-3-hexylsulfanyl-1H-1,2,4-triazole
CID 57403980
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-(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

Frequently Asked Questions

What is the IUPAC name of 3-pentylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-pentylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 54466918) is 3-pentylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-pentylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-pentylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole is CCCCCSc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 3-pentylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is MQKAQMCQGBJCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S/c1-2-3-4-5-15-7-12-6(13-14-7)8(9,10)11/h2-5H2,1H3,(H,12,13,14).
What are the key properties of 3-pentylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-pentylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 239.27 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 54466918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).