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

C7H10F3N3S — CID 21395385

IUPAC3-methylsulfanyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCSc1nnc(C(F)(F)F)n1C(C)C
InChIInChI=1S/C7H10F3N3S/c1-4(2)13-5(7(8,9)10)11-12-6(13)14-3/h4H,1-3H3
InChIKeyHFFTZIPMBBCVGY-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.60
Rot. Bonds2

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

3-methylsulfanyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazole (PubChem CID 21395385) has the molecular formula C7H10F3N3S and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-methylsulfanyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-methylsulfanyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazole
PubChem CID21395385
Molecular FormulaC7H10F3N3S
Molecular Weight225.24 g/mol
Exact Mass225.05
IUPAC Name3-methylsulfanyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCSc1nnc(C(F)(F)F)n1C(C)C
InChIInChI=1S/C7H10F3N3S/c1-4(2)13-5(7(8,9)10)11-12-6(13)14-3/h4H,1-3H3
InChIKeyHFFTZIPMBBCVGY-UHFFFAOYSA-N
XLogP2.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methyl-3-(methylsulfanyl)-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 550302
4-Ethyl-3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazole
CID 11085979
4-Methyl-3-propylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 17868353
3-Ethylsulfanyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 17868358
4-Ethyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 18931520
4-Tert-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 21395389
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-Propan-2-yl-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 21811635
4,5-Dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-thiolate
CID 58997903
5-Methylsulfanyl-1-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole
CID 69660785
3,4-Dimethyl-5-(trifluoromethylsulfanyl)-1,2,4-triazole
CID 118466155

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 3-methylsulfanyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazole (CID 21395385) is 3-methylsulfanyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 3-methylsulfanyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 3-methylsulfanyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazole is CSc1nnc(C(F)(F)F)n1C(C)C.
What is the InChIKey of 3-methylsulfanyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is HFFTZIPMBBCVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3S/c1-4(2)13-5(7(8,9)10)11-12-6(13)14-3/h4H,1-3H3.
What are the key properties of 3-methylsulfanyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazole?
3-methylsulfanyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 225.24 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 21395385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).