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

C10H12N4O3 — CID 78955668

IUPACmethyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2c(C)noc2C)n1
InChIInChI=1S/C10H12N4O3/c1-6-8(7(2)17-13-6)4-14-5-11-9(12-14)10(15)16-3/h5H,4H2,1-3H3
InChIKeySSWZSWJLQRIBNA-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.72
Rot. Bonds3

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

methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate (PubChem CID 78955668) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate
PubChem CID78955668
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Namemethyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2c(C)noc2C)n1
InChIInChI=1S/C10H12N4O3/c1-6-8(7(2)17-13-6)4-14-5-11-9(12-14)10(15)16-3/h5H,4H2,1-3H3
InChIKeySSWZSWJLQRIBNA-UHFFFAOYSA-N
XLogP0.72
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925246
methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955711
methyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate
CID 112549863
ethyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazole-4-carboxylate
CID 114203747
methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
CID 78955676
lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate
CID 160666865
methyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate
CID 78925163
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-yl]propan-2-one
CID 148782583
methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxybenzoate
CID 30234133
methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 117054172
methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925189

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate (CID 78955668) is methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(Cc2c(C)noc2C)n1.
What is the InChIKey of methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is SSWZSWJLQRIBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-6-8(7(2)17-13-6)4-14-5-11-9(12-14)10(15)16-3/h5H,4H2,1-3H3.
What are the key properties of methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 236.23 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 78955668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).