4-ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole

C6H8F3N3 — CID 115394671

IUPAC4-ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCCn1cnnc1CC(F)(F)F
InChIInChI=1S/C6H8F3N3/c1-2-12-4-10-11-5(12)3-6(7,8)9/h4H,2-3H2,1H3
InChIKeyPENCFEKBHWABLV-UHFFFAOYSA-N
MW179.15 g/mol
LogP1.40
Rot. Bonds2

About 4-ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole

4-ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 115394671) has the molecular formula C6H8F3N3 and a molecular weight of 179.15 g/mol. Its IUPAC name is 4-ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID115394671
Molecular FormulaC6H8F3N3
Molecular Weight179.15 g/mol
Exact Mass179.07
IUPAC Name4-ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCCn1cnnc1CC(F)(F)F
InChIInChI=1S/C6H8F3N3/c1-2-12-4-10-11-5(12)3-6(7,8)9/h4H,2-3H2,1H3
InChIKeyPENCFEKBHWABLV-UHFFFAOYSA-N
XLogP1.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-3-methyl-4H-1,2,4-triazole
CID 12278549
4-Methyl-3-(1-methylethyl)-4H-1,2,4-triazole
CID 18338545
3-ethyl-4-methyl-4H-1,2,4-triazole
CID 18726713
4-Methyl-3-(trifluoromethyl)-4H-1,2,4-triazole
CID 23067454
3-methyl-4-propyl-4H-1,2,4-triazole
CID 53870217
1,4,5-Trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91431739
1-(Difluoromethyl)-3-methyl-1h-1,2,4-triazole
CID 89925217
1-(Difluoromethyl)-5-methyl-1h-1,2,4-triazole
CID 138392529
1-(3-Fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91186237
1,3,4-Trimethyl-1,2,4-triazol-4-ium
CID 11796926
3,3,3-trifluoro-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 129623993
3-Ethyl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 131931768

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 115394671) is 4-ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole is CCn1cnnc1CC(F)(F)F.
What is the InChIKey of 4-ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is PENCFEKBHWABLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3/c1-2-12-4-10-11-5(12)3-6(7,8)9/h4H,2-3H2,1H3.
What are the key properties of 4-ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole?
4-ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 179.15 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 115394671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).