methyl 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylate

C10H13N5O2 — CID 103107801

IUPACmethyl 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylate
SMILESCCn1cncc1Cn1cc(C(=O)OC)nn1
InChIInChI=1S/C10H13N5O2/c1-3-14-7-11-4-8(14)5-15-6-9(12-13-15)10(16)17-2/h4,6-7H,3,5H2,1-2H3
InChIKeyCTHWWTXAGDIBED-UHFFFAOYSA-N
MW235.25 g/mol
LogP0.33
Rot. Bonds4

About methyl 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylate

methyl 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylate (PubChem CID 103107801) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is methyl 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylate
PubChem CID103107801
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Namemethyl 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylate
SMILESCCn1cncc1Cn1cc(C(=O)OC)nn1
InChIInChI=1S/C10H13N5O2/c1-3-14-7-11-4-8(14)5-15-6-9(12-13-15)10(16)17-2/h4,6-7H,3,5H2,1-2H3
InChIKeyCTHWWTXAGDIBED-UHFFFAOYSA-N
XLogP0.33
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylic acid
CID 66155319
2-amino-3-[1-[(3-ethylimidazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 116735130
methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-methylimidazole-4-carboxylate
CID 66154538
methyl 1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylate
CID 103107997
methyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazole-4-carboxylate
CID 103107863
methyl 2,4-diamino-3-[(3-ethylimidazol-4-yl)methyl]benzoate
CID 175522650
methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate
CID 58459637
methyl 1-[(1-butan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 103108014
3-(4-methoxycarbonyltriazol-1-yl)propanoic acid
CID 83831589
methyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate
CID 103107644
methyl 1-(diethoxyphosphorylmethyl)triazole-4-carboxylate
CID 14966800
methyl 1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylate
CID 103642831

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylate (CID 103107801) is methyl 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylate is CCn1cncc1Cn1cc(C(=O)OC)nn1.
What is the InChIKey of methyl 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylate?
The InChIKey is CTHWWTXAGDIBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-3-14-7-11-4-8(14)5-15-6-9(12-13-15)10(16)17-2/h4,6-7H,3,5H2,1-2H3.
What are the key properties of methyl 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylate?
methyl 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylate has a molecular weight of 235.25 g/mol, XLogP of 0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 103107801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).