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

C9H11N5O2 — CID 165462445

IUPACethyl 5-(1-methylimidazol-4-yl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cn(C)cn1
InChIInChI=1S/C9H11N5O2/c1-3-16-9(15)8-7(11-13-12-8)6-4-14(2)5-10-6/h4-5H,3H2,1-2H3,(H,11,12,13)
InChIKeyONDRPXKKBXMDDP-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.38
Rot. Bonds3

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

ethyl 5-(1-methylimidazol-4-yl)-2H-triazole-4-carboxylate (PubChem CID 165462445) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is ethyl 5-(1-methylimidazol-4-yl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-methylimidazol-4-yl)-2H-triazole-4-carboxylate
PubChem CID165462445
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Nameethyl 5-(1-methylimidazol-4-yl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cn(C)cn1
InChIInChI=1S/C9H11N5O2/c1-3-16-9(15)8-7(11-13-12-8)6-4-14(2)5-10-6/h4-5H,3H2,1-2H3,(H,11,12,13)
InChIKeyONDRPXKKBXMDDP-UHFFFAOYSA-N
XLogP0.38
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(1-methylimidazol-4-yl)-1H-1,2,4-triazole-5-carboxylate
CID 107974726
ethyl 2-chloro-4-(1-methylimidazol-4-yl)-1,3-thiazole-5-carboxylate
CID 59864652
ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate
CID 169400217
ethyl 5-(2,3-dimethylindazol-6-yl)-2H-triazole-4-carboxylate
CID 169401283
ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169398985
ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169400645
ethyl 4-methyl-2-(1-methylimidazol-4-yl)-1,3-oxazole-5-carboxylate
CID 107975898
ethyl 5-(3,5-diethoxy-4-pyrrol-1-ylphenyl)-2H-triazole-4-carboxylate
CID 169401902
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-(4-methyl-1H-pyrazol-5-yl)-2H-triazole-4-carboxylate
CID 165466848
ethyl 5-(5-methyl-1H-pyrazol-4-yl)-2H-triazole-4-carboxylate
CID 165466424
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-methylimidazol-4-yl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(1-methylimidazol-4-yl)-2H-triazole-4-carboxylate (CID 165462445) is ethyl 5-(1-methylimidazol-4-yl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(1-methylimidazol-4-yl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(1-methylimidazol-4-yl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cn(C)cn1.
What is the InChIKey of ethyl 5-(1-methylimidazol-4-yl)-2H-triazole-4-carboxylate?
The InChIKey is ONDRPXKKBXMDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-3-16-9(15)8-7(11-13-12-8)6-4-14(2)5-10-6/h4-5H,3H2,1-2H3,(H,11,12,13).
What are the key properties of ethyl 5-(1-methylimidazol-4-yl)-2H-triazole-4-carboxylate?
ethyl 5-(1-methylimidazol-4-yl)-2H-triazole-4-carboxylate has a molecular weight of 221.22 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-methylimidazol-4-yl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 165462445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).