5-propan-2-yl-1-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazole

C8H12F3N3 — CID 166500317

IUPAC5-propan-2-yl-1-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazole
SMILESCC(C)c1ncnn1[C@H](C)C(F)(F)F
InChIInChI=1S/C8H12F3N3/c1-5(2)7-12-4-13-14(7)6(3)8(9,10)11/h4-6H,1-3H3/t6-/m1/s1
InChIKeyDBSIOHBTTJXXEJ-ZCFIWIBFSA-N
MW207.20 g/mol
LogP2.52
Rot. Bonds2

About 5-propan-2-yl-1-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazole

5-propan-2-yl-1-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazole (PubChem CID 166500317) has the molecular formula C8H12F3N3 and a molecular weight of 207.20 g/mol. Its IUPAC name is 5-propan-2-yl-1-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name5-propan-2-yl-1-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazole
PubChem CID166500317
Molecular FormulaC8H12F3N3
Molecular Weight207.20 g/mol
Exact Mass207.10
IUPAC Name5-propan-2-yl-1-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazole
SMILESCC(C)c1ncnn1[C@H](C)C(F)(F)F
InChIInChI=1S/C8H12F3N3/c1-5(2)7-12-4-13-14(7)6(3)8(9,10)11/h4-6H,1-3H3/t6-/m1/s1
InChIKeyDBSIOHBTTJXXEJ-ZCFIWIBFSA-N
XLogP2.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-isopropyl-1-methyl-1H-1,2,4-triazole
CID 15496056
1-isopropyl-3-methyl-1H-1,2,4-triazole
CID 20744898
3-Ethyl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 131931768
1-(3-Fluoropropyl)-5-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 85946582
3-Butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazole
CID 21869094
3-Butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 21869109
1-Butan-2-yl-5-(1,1-difluorobutyl)-1,2,4-triazole
CID 54455565
1,5-Di(propan-2-yl)-3-(trifluoromethyl)-1,2,4-triazole
CID 57973778
3,4-Di(propan-2-yl)-5-(trifluoromethyl)-1,2,4-triazole
CID 57973802
3-Tert-butyl-1-(difluoromethyl)-1,2,4-triazole
CID 58049405
5-Propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 58203888
1-Propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole
CID 58977190

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazole?
The IUPAC name of 5-propan-2-yl-1-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazole (CID 166500317) is 5-propan-2-yl-1-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 5-propan-2-yl-1-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazole?
The canonical SMILES for 5-propan-2-yl-1-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazole is CC(C)c1ncnn1[C@H](C)C(F)(F)F.
What is the InChIKey of 5-propan-2-yl-1-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazole?
The InChIKey is DBSIOHBTTJXXEJ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H12F3N3/c1-5(2)7-12-4-13-14(7)6(3)8(9,10)11/h4-6H,1-3H3/t6-/m1/s1.
What are the key properties of 5-propan-2-yl-1-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazole?
5-propan-2-yl-1-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazole has a molecular weight of 207.20 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 166500317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).