4-ethyl-1-propan-2-yl-5-(trifluoromethyl)triazole

C8H12F3N3 — CID 69382183

IUPAC4-ethyl-1-propan-2-yl-5-(trifluoromethyl)triazole
SMILESCCc1nnn(C(C)C)c1C(F)(F)F
InChIInChI=1S/C8H12F3N3/c1-4-6-7(8(9,10)11)14(5(2)3)13-12-6/h5H,4H2,1-3H3
InChIKeyAQYBYAKRPUHRRD-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.44
Rot. Bonds2

About 4-ethyl-1-propan-2-yl-5-(trifluoromethyl)triazole

4-ethyl-1-propan-2-yl-5-(trifluoromethyl)triazole (PubChem CID 69382183) has the molecular formula C8H12F3N3 and a molecular weight of 207.20 g/mol. Its IUPAC name is 4-ethyl-1-propan-2-yl-5-(trifluoromethyl)triazole.

Molecular Properties

Compound Name4-ethyl-1-propan-2-yl-5-(trifluoromethyl)triazole
PubChem CID69382183
Molecular FormulaC8H12F3N3
Molecular Weight207.20 g/mol
Exact Mass207.10
IUPAC Name4-ethyl-1-propan-2-yl-5-(trifluoromethyl)triazole
SMILESCCc1nnn(C(C)C)c1C(F)(F)F
InChIInChI=1S/C8H12F3N3/c1-4-6-7(8(9,10)11)14(5(2)3)13-12-6/h5H,4H2,1-3H3
InChIKeyAQYBYAKRPUHRRD-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-propan-2-yl-5-(trifluoromethyl)triazole?
The IUPAC name of 4-ethyl-1-propan-2-yl-5-(trifluoromethyl)triazole (CID 69382183) is 4-ethyl-1-propan-2-yl-5-(trifluoromethyl)triazole.
What is the SMILES notation for 4-ethyl-1-propan-2-yl-5-(trifluoromethyl)triazole?
The canonical SMILES for 4-ethyl-1-propan-2-yl-5-(trifluoromethyl)triazole is CCc1nnn(C(C)C)c1C(F)(F)F.
What is the InChIKey of 4-ethyl-1-propan-2-yl-5-(trifluoromethyl)triazole?
The InChIKey is AQYBYAKRPUHRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3/c1-4-6-7(8(9,10)11)14(5(2)3)13-12-6/h5H,4H2,1-3H3.
What are the key properties of 4-ethyl-1-propan-2-yl-5-(trifluoromethyl)triazole?
4-ethyl-1-propan-2-yl-5-(trifluoromethyl)triazole has a molecular weight of 207.20 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-propan-2-yl-5-(trifluoromethyl)triazole is sourced from PubChem (CID 69382183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).