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

C10H13N5O2 — CID 103512045

IUPACethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cncn2C)n(C)n1
InChIInChI=1S/C10H13N5O2/c1-4-17-10(16)8-12-9(15(3)13-8)7-5-11-6-14(7)2/h5-6H,4H2,1-3H3
InChIKeyBGIQFSPRRAPFEG-UHFFFAOYSA-N
MW235.25 g/mol
LogP0.39
Rot. Bonds3

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

ethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate (PubChem CID 103512045) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is ethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate
PubChem CID103512045
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Nameethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cncn2C)n(C)n1
InChIInChI=1S/C10H13N5O2/c1-4-17-10(16)8-12-9(15(3)13-8)7-5-11-6-14(7)2/h5-6H,4H2,1-3H3
InChIKeyBGIQFSPRRAPFEG-UHFFFAOYSA-N
XLogP0.39
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(3-ethyl-1-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 66122523
ethyl 5-(1,5-dimethylpyrazol-4-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55183640
ethyl 5-(1,3-diethylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 66121425
ethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate
CID 63381925
ethyl 1-methyl-5-(thiadiazol-4-yl)-1,2,4-triazole-3-carboxylate
CID 65216252
ethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182741
ethyl 3-(3-methylimidazol-4-yl)-1H-pyrrole-2-carboxylate
CID 79324733
ethyl 1-methyl-5-naphthalen-2-yl-1,2,4-triazole-3-carboxylate
CID 63382046
ethyl 5-(2,3-difluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382336
ethyl 5-(methoxymethyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382492
ethyl 5-(3-methoxy-4-methylphenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382531
ethyl 2-(3-methylimidazol-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 82903966

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate (CID 103512045) is ethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(-c2cncn2C)n(C)n1.
What is the InChIKey of ethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate?
The InChIKey is BGIQFSPRRAPFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-4-17-10(16)8-12-9(15(3)13-8)7-5-11-6-14(7)2/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate?
ethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate has a molecular weight of 235.25 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 103512045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).