ethyl 5-(difluoromethyl)-1-propan-2-yltriazole-4-carboxylate

C9H13F2N3O2 — CID 102644868

IUPACethyl 5-(difluoromethyl)-1-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C(C)C)c1C(F)F
InChIInChI=1S/C9H13F2N3O2/c1-4-16-9(15)6-7(8(10)11)14(5(2)3)13-12-6/h5,8H,4H2,1-3H3
InChIKeyHCBJHKRGOZCKHY-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.97
Rot. Bonds4

About ethyl 5-(difluoromethyl)-1-propan-2-yltriazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-propan-2-yltriazole-4-carboxylate (PubChem CID 102644868) has the molecular formula C9H13F2N3O2 and a molecular weight of 233.22 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-propan-2-yltriazole-4-carboxylate
PubChem CID102644868
Molecular FormulaC9H13F2N3O2
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Nameethyl 5-(difluoromethyl)-1-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C(C)C)c1C(F)F
InChIInChI=1S/C9H13F2N3O2/c1-4-16-9(15)6-7(8(10)11)14(5(2)3)13-12-6/h5,8H,4H2,1-3H3
InChIKeyHCBJHKRGOZCKHY-UHFFFAOYSA-N
XLogP1.97
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 5-(difluoromethyl)-1-propan-2-yltriazole-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

Related Compounds

Dimethyl 1-(2-ethoxy-2-oxo-ethyl)triazole-4,5-dicarboxylate
CID 13327637
5-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 62054895
methyl 5-formyl-1-methyl-1H-1,2,3-triazole-4-carboxylate
CID 162341133
Diethyl 1-(2-methoxy-2-oxo-ethyl)triazole-4,5-dicarboxylate
CID 57391488
Diethyl 1-(2-ethoxy-2-oxo-ethyl)triazole-4,5-dicarboxylate
CID 57393251
Dimethyl 1-(2-methoxy-2-oxo-ethyl)triazole-4,5-dicarboxylate
CID 57399596
ethyl 1,5-dimethyl-1H-1,2,3-triazole-4-carboxylate
CID 14969764
1-(2,2-difluoroethyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 62055759
ethyl 5-(difluoromethyl)-1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carboxylate hydrochloride
CID 126838239
methyl 1-(azetidin-3-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylate hydrochloride
CID 177798100
ethyl 1-tert-butyl-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 10932741
Diethyl 1-(4-ethoxy-4-oxobutyl)triazole-4,5-dicarboxylate
CID 386528

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-propan-2-yltriazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-propan-2-yltriazole-4-carboxylate (CID 102644868) is ethyl 5-(difluoromethyl)-1-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-propan-2-yltriazole-4-carboxylate is CCOC(=O)c1nnn(C(C)C)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-propan-2-yltriazole-4-carboxylate?
The InChIKey is HCBJHKRGOZCKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2/c1-4-16-9(15)6-7(8(10)11)14(5(2)3)13-12-6/h5,8H,4H2,1-3H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-propan-2-yltriazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-propan-2-yltriazole-4-carboxylate has a molecular weight of 233.22 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 102644868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).