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

C9H10N4O3 — CID 78925161

IUPACmethyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2cc(C)no2)n1
InChIInChI=1S/C9H10N4O3/c1-6-3-7(16-12-6)4-13-5-10-8(11-13)9(14)15-2/h3,5H,4H2,1-2H3
InChIKeyXVGWCXQMMBXIAD-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.41
Rot. Bonds3

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

methyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate (PubChem CID 78925161) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is methyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate
PubChem CID78925161
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Namemethyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2cc(C)no2)n1
InChIInChI=1S/C9H10N4O3/c1-6-3-7(16-12-6)4-13-5-10-8(11-13)9(14)15-2/h3,5H,4H2,1-2H3
InChIKeyXVGWCXQMMBXIAD-UHFFFAOYSA-N
XLogP0.41
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate (CID 78925161) is methyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(Cc2cc(C)no2)n1.
What is the InChIKey of methyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is XVGWCXQMMBXIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c1-6-3-7(16-12-6)4-13-5-10-8(11-13)9(14)15-2/h3,5H,4H2,1-2H3.
What are the key properties of methyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 222.20 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 78925161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).