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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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).