ethyl 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate

C11H14FN5O2 — CID 103116017

IUPACethyl 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCF)c1-c1cncn1C
InChIInChI=1S/C11H14FN5O2/c1-3-19-11(18)9-10(8-6-13-7-16(8)2)17(5-4-12)15-14-9/h6-7H,3-5H2,1-2H3
InChIKeyCPHYDABONCURKC-UHFFFAOYSA-N
MW267.26 g/mol
LogP0.82
Rot. Bonds5

About ethyl 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate

ethyl 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate (PubChem CID 103116017) has the molecular formula C11H14FN5O2 and a molecular weight of 267.26 g/mol. Its IUPAC name is ethyl 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate
PubChem CID103116017
Molecular FormulaC11H14FN5O2
Molecular Weight267.26 g/mol
Exact Mass267.11
IUPAC Nameethyl 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCF)c1-c1cncn1C
InChIInChI=1S/C11H14FN5O2/c1-3-19-11(18)9-10(8-6-13-7-16(8)2)17(5-4-12)15-14-9/h6-7H,3-5H2,1-2H3
InChIKeyCPHYDABONCURKC-UHFFFAOYSA-N
XLogP0.82
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)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

Related Compounds

Ethyl imidazo[1,5-a]-pyrazolo[5,1-c]pyrazine-1-carboxylate
CID 135393620
1-(3-Fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115511
5-(3-Methylimidazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
CID 103115528
5-(3-Methylimidazol-4-yl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
CID 103115529
5-(3-Methylimidazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid
CID 103115530
5-(3-Methylimidazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid
CID 103115553
5-(3-Methylimidazol-4-yl)-1-(4,4,4-trifluorobutyl)triazole-4-carboxylic acid
CID 103115587
1-(2,2-Difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115599
1-(2-Fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115631
Ethyl 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate
CID 103115640
Ethyl 5-(3-methylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylate
CID 103115709
Ethyl 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate
CID 103115903

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate (CID 103116017) is ethyl 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCF)c1-c1cncn1C.
What is the InChIKey of ethyl 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate?
The InChIKey is CPHYDABONCURKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN5O2/c1-3-19-11(18)9-10(8-6-13-7-16(8)2)17(5-4-12)15-14-9/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate?
ethyl 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate has a molecular weight of 267.26 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate is sourced from PubChem (CID 103116017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).