ethyl 3-phenyl-1,2-dihydrotriazole-4-carboxylate

C11H13N3O2 — CID 142316996

IUPACethyl 3-phenyl-1,2-dihydrotriazole-4-carboxylate
SMILESCCOC(=O)C1=CNNN1c1ccccc1
InChIInChI=1S/C11H13N3O2/c1-2-16-11(15)10-8-12-13-14(10)9-6-4-3-5-7-9/h3-8,12-13H,2H2,1H3
InChIKeyKZRBADPIDWGRCB-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.92
Rot. Bonds3

About ethyl 3-phenyl-1,2-dihydrotriazole-4-carboxylate

ethyl 3-phenyl-1,2-dihydrotriazole-4-carboxylate (PubChem CID 142316996) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 3-phenyl-1,2-dihydrotriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-phenyl-1,2-dihydrotriazole-4-carboxylate
PubChem CID142316996
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Nameethyl 3-phenyl-1,2-dihydrotriazole-4-carboxylate
SMILESCCOC(=O)C1=CNNN1c1ccccc1
InChIInChI=1S/C11H13N3O2/c1-2-16-11(15)10-8-12-13-14(10)9-6-4-3-5-7-9/h3-8,12-13H,2H2,1H3
InChIKeyKZRBADPIDWGRCB-UHFFFAOYSA-N
XLogP0.92
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 3-phenyl-1,2-dihydrotriazole-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

diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
diethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate
CID 71370863
diethyl 4-(4-fluorophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 2233361
CID 158970570
CID 158970570
diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 92534220
ethyl 3-bromo-1-phenylpyrazole-4-carboxylate
CID 121014552
ethyl 2-methyl-3-phenylimidazole-4-carboxylate
CID 134397442
ethyl 5-methyl-1-phenylpyrrole-3-carboxylate
CID 86012716
ethyl 2-(4-fluorophenyl)-6-oxo-1,3-diphenyl-2H-pyrimidine-4-carboxylate
CID 102408062
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 3-(4-fluorophenyl)-4-methyl-1,2-dihydrotriazole-5-carboxylate
CID 137483527
chloroethane;ethyl benzoate
CID 91175503

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-1,2-dihydrotriazole-4-carboxylate?
The IUPAC name of ethyl 3-phenyl-1,2-dihydrotriazole-4-carboxylate (CID 142316996) is ethyl 3-phenyl-1,2-dihydrotriazole-4-carboxylate.
What is the SMILES notation for ethyl 3-phenyl-1,2-dihydrotriazole-4-carboxylate?
The canonical SMILES for ethyl 3-phenyl-1,2-dihydrotriazole-4-carboxylate is CCOC(=O)C1=CNNN1c1ccccc1.
What is the InChIKey of ethyl 3-phenyl-1,2-dihydrotriazole-4-carboxylate?
The InChIKey is KZRBADPIDWGRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-2-16-11(15)10-8-12-13-14(10)9-6-4-3-5-7-9/h3-8,12-13H,2H2,1H3.
What are the key properties of ethyl 3-phenyl-1,2-dihydrotriazole-4-carboxylate?
ethyl 3-phenyl-1,2-dihydrotriazole-4-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-1,2-dihydrotriazole-4-carboxylate is sourced from PubChem (CID 142316996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).