methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate

C13H18N4O4 — CID 102646291

IUPACmethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate
SMILESCOCCc1c(C(=O)OC)nnn1Cc1nc(C)c(C)o1
InChIInChI=1S/C13H18N4O4/c1-8-9(2)21-11(14-8)7-17-10(5-6-19-3)12(15-16-17)13(18)20-4/h5-7H2,1-4H3
InChIKeySXWPOQFGXUKBOT-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.91
Rot. Bonds6

About methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate

methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate (PubChem CID 102646291) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate
PubChem CID102646291
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Namemethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate
SMILESCOCCc1c(C(=O)OC)nnn1Cc1nc(C)c(C)o1
InChIInChI=1S/C13H18N4O4/c1-8-9(2)21-11(14-8)7-17-10(5-6-19-3)12(15-16-17)13(18)20-4/h5-7H2,1-4H3
InChIKeySXWPOQFGXUKBOT-UHFFFAOYSA-N
XLogP0.91
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate (CID 102646291) is methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate is COCCc1c(C(=O)OC)nnn1Cc1nc(C)c(C)o1.
What is the InChIKey of methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate?
The InChIKey is SXWPOQFGXUKBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-8-9(2)21-11(14-8)7-17-10(5-6-19-3)12(15-16-17)13(18)20-4/h5-7H2,1-4H3.
What are the key properties of methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate?
methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate is sourced from PubChem (CID 102646291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).