methyl 1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]triazole-4-carboxylate

C9H9N5O4 — CID 44511232

IUPACmethyl 1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(=O)Nc2ccon2)nn1
InChIInChI=1S/C9H9N5O4/c1-17-9(16)6-4-14(13-11-6)5-8(15)10-7-2-3-18-12-7/h2-4H,5H2,1H3,(H,10,12,15)
InChIKeyORYWYPSCKHRGBP-UHFFFAOYSA-N
MW251.20 g/mol
LogP-0.31
Rot. Bonds4

About methyl 1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]triazole-4-carboxylate

methyl 1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 44511232) has the molecular formula C9H9N5O4 and a molecular weight of 251.20 g/mol. Its IUPAC name is methyl 1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]triazole-4-carboxylate
PubChem CID44511232
Molecular FormulaC9H9N5O4
Molecular Weight251.20 g/mol
Exact Mass251.07
IUPAC Namemethyl 1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(=O)Nc2ccon2)nn1
InChIInChI=1S/C9H9N5O4/c1-17-9(16)6-4-14(13-11-6)5-8(15)10-7-2-3-18-12-7/h2-4H,5H2,1H3,(H,10,12,15)
InChIKeyORYWYPSCKHRGBP-UHFFFAOYSA-N
XLogP-0.31
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate
CID 122241471
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103642859
methyl 1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate
CID 122241487
methyl 1-[2-(furan-2-ylmethylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103627033
methyl 1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylate
CID 103642831
methyl 1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxylate
CID 122241395
methyl 1-phenacyltriazole-4-carboxylate
CID 56771311
methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate
CID 58459637
methyl 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
CID 113247997
ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate
CID 122241516
methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate
CID 91336495
methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate
CID 122241136

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]triazole-4-carboxylate (CID 44511232) is methyl 1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]triazole-4-carboxylate is COC(=O)c1cn(CC(=O)Nc2ccon2)nn1.
What is the InChIKey of methyl 1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is ORYWYPSCKHRGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O4/c1-17-9(16)6-4-14(13-11-6)5-8(15)10-7-2-3-18-12-7/h2-4H,5H2,1H3,(H,10,12,15).
What are the key properties of methyl 1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]triazole-4-carboxylate?
methyl 1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 251.20 g/mol, XLogP of -0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 44511232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).