ethyl 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate

C9H12F3N3O2 — CID 59680701

IUPACethyl 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nnn1C(C)C
InChIInChI=1S/C9H12F3N3O2/c1-4-17-8(16)6-7(9(10,11)12)13-14-15(6)5(2)3/h5H,4H2,1-3H3
InChIKeyYYOBGBSKPVJPBS-UHFFFAOYSA-N
MW251.21 g/mol
LogP2.05
Rot. Bonds3

About ethyl 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate

ethyl 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 59680701) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is ethyl 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID59680701
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Nameethyl 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nnn1C(C)C
InChIInChI=1S/C9H12F3N3O2/c1-4-17-8(16)6-7(9(10,11)12)13-14-15(6)5(2)3/h5H,4H2,1-3H3
InChIKeyYYOBGBSKPVJPBS-UHFFFAOYSA-N
XLogP2.05
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate (CID 59680701) is ethyl 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate is CCOC(=O)c1c(C(F)(F)F)nnn1C(C)C.
What is the InChIKey of ethyl 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is YYOBGBSKPVJPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-4-17-8(16)6-7(9(10,11)12)13-14-15(6)5(2)3/h5H,4H2,1-3H3.
What are the key properties of ethyl 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate?
ethyl 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 251.21 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 59680701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).