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

C6H8F3N3 — CID 59370368

IUPAC5-propan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCC(C)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C6H8F3N3/c1-3(2)4-10-5(12-11-4)6(7,8)9/h3H,1-2H3,(H,10,11,12)
InChIKeyJKSWHQUXEBJZEW-UHFFFAOYSA-N
MW179.14 g/mol
LogP1.95
Rot. Bonds1

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

5-propan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 59370368) has the molecular formula C6H8F3N3 and a molecular weight of 179.14 g/mol. Its IUPAC name is 5-propan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-propan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID59370368
Molecular FormulaC6H8F3N3
Molecular Weight179.14 g/mol
Exact Mass179.07
IUPAC Name5-propan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCC(C)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C6H8F3N3/c1-3(2)4-10-5(12-11-4)6(7,8)9/h3H,1-2H3,(H,10,11,12)
InChIKeyJKSWHQUXEBJZEW-UHFFFAOYSA-N
XLogP1.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-diethyl-1H-1,2,4-triazole
CID 15520387
5-(propan-2-yl)-4H-1,2,4-triazol-3-amine
CID 2756463
3-ethyl-1H-1,2,4-triazol-5-amine
CID 1714204
3-chloro-5-isopropyl-1H-1,2,4-triazole
CID 45492456
3-chloro-5-ethyl-1H-1,2,4-triazole
CID 49651905
5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 2783212
5-Isobutyl-4H-1,2,4-triazol-3-amine
CID 4366578
3-Bromo-5-(propan-2-yl)-1H-1,2,4-triazole
CID 45493723
5-(difluoromethyl)-3-methyl-1H-1,2,4-triazole
CID 43166739
3-Bromo-5-isobutyl-1H-1,2,4-triazole
CID 45495597
5-(difluoromethyl)-3-ethyl-1H-1,2,4-triazole
CID 61278542
1-[5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methanamine
CID 61336968

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-propan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole (CID 59370368) is 5-propan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-propan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-propan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole is CC(C)c1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of 5-propan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is JKSWHQUXEBJZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3/c1-3(2)4-10-5(12-11-4)6(7,8)9/h3H,1-2H3,(H,10,11,12).
What are the key properties of 5-propan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole?
5-propan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 179.14 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 59370368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).