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

C8H12F3N3S — CID 21395389

IUPAC4-tert-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCSc1nnc(C(F)(F)F)n1C(C)(C)C
InChIInChI=1S/C8H12F3N3S/c1-7(2,3)14-5(8(9,10)11)12-13-6(14)15-4/h1-4H3
InChIKeyGYHSBQNRPKCAKH-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.77
Rot. Bonds1

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

4-tert-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole (PubChem CID 21395389) has the molecular formula C8H12F3N3S and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-tert-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
PubChem CID21395389
Molecular FormulaC8H12F3N3S
Molecular Weight239.27 g/mol
Exact Mass239.07
IUPAC Name4-tert-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCSc1nnc(C(F)(F)F)n1C(C)(C)C
InChIInChI=1S/C8H12F3N3S/c1-7(2,3)14-5(8(9,10)11)12-13-6(14)15-4/h1-4H3
InChIKeyGYHSBQNRPKCAKH-UHFFFAOYSA-N
XLogP2.77
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Ethyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 18931520
3-Methylsulfanyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazole
CID 21395385
3-Methylsulfanyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
CID 21395396
4-Butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 21395419
4-Methyl-3-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 45838403
1-Tert-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole
CID 149099003

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole (CID 21395389) is 4-tert-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole is CSc1nnc(C(F)(F)F)n1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is GYHSBQNRPKCAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S/c1-7(2,3)14-5(8(9,10)11)12-13-6(14)15-4/h1-4H3.
What are the key properties of 4-tert-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole?
4-tert-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 239.27 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 21395389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).