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

C9H11N5O2 — CID 107974726

IUPACethyl 3-(1-methylimidazol-4-yl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cn(C)cn2)n[nH]1
InChIInChI=1S/C9H11N5O2/c1-3-16-9(15)8-11-7(12-13-8)6-4-14(2)5-10-6/h4-5H,3H2,1-2H3,(H,11,12,13)
InChIKeyXPNHVVJXCWWAAC-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.38
Rot. Bonds3

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

ethyl 3-(1-methylimidazol-4-yl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 107974726) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is ethyl 3-(1-methylimidazol-4-yl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1-methylimidazol-4-yl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID107974726
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Nameethyl 3-(1-methylimidazol-4-yl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cn(C)cn2)n[nH]1
InChIInChI=1S/C9H11N5O2/c1-3-16-9(15)8-11-7(12-13-8)6-4-14(2)5-10-6/h4-5H,3H2,1-2H3,(H,11,12,13)
InChIKeyXPNHVVJXCWWAAC-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 5-(1-methylimidazol-4-yl)-2H-triazole-4-carboxylate
CID 165462445
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 4-methyl-2-(1-methylimidazol-4-yl)-1,3-oxazole-5-carboxylate
CID 107975898
ethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 66288201
ethyl 3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 82880077
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
ethyl 3-(2-amino-5-ethylthiophen-3-yl)-1H-1,2,4-triazole-5-carboxylate
CID 66289865
ethyl 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381416
ethyl 3-(5-amino-2,4-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 66289247
ethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381918

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-methylimidazol-4-yl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-(1-methylimidazol-4-yl)-1H-1,2,4-triazole-5-carboxylate (CID 107974726) is ethyl 3-(1-methylimidazol-4-yl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(1-methylimidazol-4-yl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-(1-methylimidazol-4-yl)-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2cn(C)cn2)n[nH]1.
What is the InChIKey of ethyl 3-(1-methylimidazol-4-yl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is XPNHVVJXCWWAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-3-16-9(15)8-11-7(12-13-8)6-4-14(2)5-10-6/h4-5H,3H2,1-2H3,(H,11,12,13).
What are the key properties of ethyl 3-(1-methylimidazol-4-yl)-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-(1-methylimidazol-4-yl)-1H-1,2,4-triazole-5-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 3-(1-methylimidazol-4-yl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 107974726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).