3-(difluoromethyl)-4,5-di(propan-2-yl)-1,2,4-triazole

C9H15F2N3 — CID 176773653

IUPAC3-(difluoromethyl)-4,5-di(propan-2-yl)-1,2,4-triazole
SMILESCC(C)c1nnc(C(F)F)n1C(C)C
InChIInChI=1S/C9H15F2N3/c1-5(2)8-12-13-9(7(10)11)14(8)6(3)4/h5-7H,1-4H3
InChIKeyICXIALOVVZYROQ-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.92
Rot. Bonds3

About 3-(difluoromethyl)-4,5-di(propan-2-yl)-1,2,4-triazole

3-(difluoromethyl)-4,5-di(propan-2-yl)-1,2,4-triazole (PubChem CID 176773653) has the molecular formula C9H15F2N3 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-(difluoromethyl)-4,5-di(propan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(difluoromethyl)-4,5-di(propan-2-yl)-1,2,4-triazole
PubChem CID176773653
Molecular FormulaC9H15F2N3
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name3-(difluoromethyl)-4,5-di(propan-2-yl)-1,2,4-triazole
SMILESCC(C)c1nnc(C(F)F)n1C(C)C
InChIInChI=1S/C9H15F2N3/c1-5(2)8-12-13-9(7(10)11)14(8)6(3)4/h5-7H,1-4H3
InChIKeyICXIALOVVZYROQ-UHFFFAOYSA-N
XLogP2.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-Fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91186237
3,4-Dimethyl-5-propan-2-yl-1,2,4-triazole
CID 20597165
4-Propan-2-yl-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 21811635
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
5-Propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 58203888
4-Cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole
CID 59287295
[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium
CID 59438764
(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine
CID 59438765
3-Tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539542
3-Tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539572
5-Tert-butyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 59539753

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4,5-di(propan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-(difluoromethyl)-4,5-di(propan-2-yl)-1,2,4-triazole (CID 176773653) is 3-(difluoromethyl)-4,5-di(propan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(difluoromethyl)-4,5-di(propan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-(difluoromethyl)-4,5-di(propan-2-yl)-1,2,4-triazole is CC(C)c1nnc(C(F)F)n1C(C)C.
What is the InChIKey of 3-(difluoromethyl)-4,5-di(propan-2-yl)-1,2,4-triazole?
The InChIKey is ICXIALOVVZYROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3/c1-5(2)8-12-13-9(7(10)11)14(8)6(3)4/h5-7H,1-4H3.
What are the key properties of 3-(difluoromethyl)-4,5-di(propan-2-yl)-1,2,4-triazole?
3-(difluoromethyl)-4,5-di(propan-2-yl)-1,2,4-triazole has a molecular weight of 203.24 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4,5-di(propan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 176773653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).