ethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate

C12H14N4O2 — CID 66288201

IUPACethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(C)ccc2N)n[nH]1
InChIInChI=1S/C12H14N4O2/c1-3-18-12(17)11-14-10(15-16-11)8-6-7(2)4-5-9(8)13/h4-6H,3,13H2,1-2H3,(H,14,15,16)
InChIKeyLTJNLRNTAJPDNV-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.54
Rot. Bonds3

About ethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate

ethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 66288201) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID66288201
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Nameethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(C)ccc2N)n[nH]1
InChIInChI=1S/C12H14N4O2/c1-3-18-12(17)11-14-10(15-16-11)8-6-7(2)4-5-9(8)13/h4-6H,3,13H2,1-2H3,(H,14,15,16)
InChIKeyLTJNLRNTAJPDNV-UHFFFAOYSA-N
XLogP1.54
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-amino-5-iodophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 66287784
ethyl 3-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381782
ethyl 3-(5-amino-2,4-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 66289247
ethyl 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381416
ethyl 3-(2-amino-5-ethylthiophen-3-yl)-1H-1,2,4-triazole-5-carboxylate
CID 66289865
ethyl 3-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381738
ethyl 3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 115370123
ethyl 3-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 82832838
ethyl 3-(3-methyl-2-pyridinyl)-1H-1,2,4-triazole-5-carboxylate
CID 55184918
ethyl 3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 63381732
ethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 104699013
ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381643

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate (CID 66288201) is ethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2cc(C)ccc2N)n[nH]1.
What is the InChIKey of ethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is LTJNLRNTAJPDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-3-18-12(17)11-14-10(15-16-11)8-6-7(2)4-5-9(8)13/h4-6H,3,13H2,1-2H3,(H,14,15,16).
What are the key properties of ethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 66288201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).