ethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate

C12H14N4O2 — CID 104699013

IUPACethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(NC)cc2)n[nH]1
InChIInChI=1S/C12H14N4O2/c1-3-18-12(17)11-14-10(15-16-11)8-4-6-9(13-2)7-5-8/h4-7,13H,3H2,1-2H3,(H,14,15,16)
InChIKeyYVXXOBFRFOVLSX-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.69
Rot. Bonds4

About ethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate

ethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate (PubChem CID 104699013) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate
PubChem CID104699013
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Nameethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(NC)cc2)n[nH]1
InChIInChI=1S/C12H14N4O2/c1-3-18-12(17)11-14-10(15-16-11)8-4-6-9(13-2)7-5-8/h4-7,13H,3H2,1-2H3,(H,14,15,16)
InChIKeyYVXXOBFRFOVLSX-UHFFFAOYSA-N
XLogP1.69
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-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 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381643
ethyl 3-pyridin-3-yl-1H-1,2,4-triazole-5-carboxylate
CID 63381274
ethyl 3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 82880077
ethyl 3-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 82832838
ethyl 3-(3-bromo-5-chlorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 107940940
ethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381918
ethyl 3-(3-methyl-2-pyridinyl)-1H-1,2,4-triazole-5-carboxylate
CID 55184918
ethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 66288201
ethyl 3-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazole-5-carboxylate
CID 63381269
3-(4-methylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 91611276
ethyl 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381416
ethyl 3-(1-methylimidazol-4-yl)-1H-1,2,4-triazole-5-carboxylate
CID 107974726

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate (CID 104699013) is ethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2ccc(NC)cc2)n[nH]1.
What is the InChIKey of ethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is YVXXOBFRFOVLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-3-18-12(17)11-14-10(15-16-11)8-4-6-9(13-2)7-5-8/h4-7,13H,3H2,1-2H3,(H,14,15,16).
What are the key properties of ethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 104699013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).