methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate

C11H14ClN5O3 — CID 102643784

IUPACmethyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
SMILESCOCc1c(C(=O)OC)nnn1Cc1ncc(Cl)n1C
InChIInChI=1S/C11H14ClN5O3/c1-16-8(12)4-13-9(16)5-17-7(6-19-2)10(14-15-17)11(18)20-3/h4H,5-6H2,1-3H3
InChIKeyCKBHHYCEXNREIX-UHFFFAOYSA-N
MW299.72 g/mol
LogP0.65
Rot. Bonds5

About methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate

methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate (PubChem CID 102643784) has the molecular formula C11H14ClN5O3 and a molecular weight of 299.72 g/mol. Its IUPAC name is methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
PubChem CID102643784
Molecular FormulaC11H14ClN5O3
Molecular Weight299.72 g/mol
Exact Mass299.08
IUPAC Namemethyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
SMILESCOCc1c(C(=O)OC)nnn1Cc1ncc(Cl)n1C
InChIInChI=1S/C11H14ClN5O3/c1-16-8(12)4-13-9(16)5-17-7(6-19-2)10(14-15-17)11(18)20-3/h4H,5-6H2,1-3H3
InChIKeyCKBHHYCEXNREIX-UHFFFAOYSA-N
XLogP0.65
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646262
methyl 1-[(2-chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643661
methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643742
methyl 1-(2-amino-2-oxoethyl)-5-(methoxymethyl)triazole-4-carboxylate
CID 102643595
methyl 1-[(1-ethylpyrazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643750
methyl 5-(methoxymethyl)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 102643649
methyl 1-(3-ethylsulfonylpropyl)-5-(methoxymethyl)triazole-4-carboxylate
CID 102643796
methyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646292
methyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate
CID 103105834
methyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643818
methyl 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643780
methyl 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-5-ethyltriazole-4-carboxylate
CID 103105891

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate (CID 102643784) is methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate is COCc1c(C(=O)OC)nnn1Cc1ncc(Cl)n1C.
What is the InChIKey of methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate?
The InChIKey is CKBHHYCEXNREIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5O3/c1-16-8(12)4-13-9(16)5-17-7(6-19-2)10(14-15-17)11(18)20-3/h4H,5-6H2,1-3H3.
What are the key properties of methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate?
methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate has a molecular weight of 299.72 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate is sourced from PubChem (CID 102643784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).