3-ethyl-4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole

C7H10F3N3 — CID 178051356

IUPAC3-ethyl-4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole
SMILESCCc1nncn1C(C)C(F)(F)F
InChIInChI=1S/C7H10F3N3/c1-3-6-12-11-4-13(6)5(2)7(8,9)10/h4-5H,3H2,1-2H3
InChIKeyBGQPEXMVBZLNMZ-UHFFFAOYSA-N
MW193.17 g/mol
LogP1.96
Rot. Bonds2

About 3-ethyl-4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole

3-ethyl-4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole (PubChem CID 178051356) has the molecular formula C7H10F3N3 and a molecular weight of 193.17 g/mol. Its IUPAC name is 3-ethyl-4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-ethyl-4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole
PubChem CID178051356
Molecular FormulaC7H10F3N3
Molecular Weight193.17 g/mol
Exact Mass193.08
IUPAC Name3-ethyl-4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole
SMILESCCc1nncn1C(C)C(F)(F)F
InChIInChI=1S/C7H10F3N3/c1-3-6-12-11-4-13(6)5(2)7(8,9)10/h4-5H,3H2,1-2H3
InChIKeyBGQPEXMVBZLNMZ-UHFFFAOYSA-N
XLogP1.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 51.96
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-(4-Isopropyl-4H-1,2,4-triazol-3-yl)ethan-1-amine
CID 16763504
1-(3-Fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91186237
1-isopropyl-3-methyl-1H-1,2,4-triazole
CID 20744898
2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethan-1-amine
CID 28064117
(1-ethylpropyl)[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]methylamine
CID 50959969
3,3,3-trifluoro-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 129623993

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-ethyl-4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole (CID 178051356) is 3-ethyl-4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-ethyl-4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-ethyl-4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole is CCc1nncn1C(C)C(F)(F)F.
What is the InChIKey of 3-ethyl-4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole?
The InChIKey is BGQPEXMVBZLNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3/c1-3-6-12-11-4-13(6)5(2)7(8,9)10/h4-5H,3H2,1-2H3.
What are the key properties of 3-ethyl-4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole?
3-ethyl-4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole has a molecular weight of 193.17 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 178051356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).