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

C12H16N4O4 — CID 102643825

IUPACmethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
SMILESCOCc1c(C(=O)OC)nnn1Cc1nc(C)c(C)o1
InChIInChI=1S/C12H16N4O4/c1-7-8(2)20-10(13-7)5-16-9(6-18-3)11(14-15-16)12(17)19-4/h5-6H2,1-4H3
InChIKeyCDQBHRNWFRVSDP-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.86
Rot. Bonds5

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

methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate (PubChem CID 102643825) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
PubChem CID102643825
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Namemethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
SMILESCOCc1c(C(=O)OC)nnn1Cc1nc(C)c(C)o1
InChIInChI=1S/C12H16N4O4/c1-7-8(2)20-10(13-7)5-16-9(6-18-3)11(14-15-16)12(17)19-4/h5-6H2,1-4H3
InChIKeyCDQBHRNWFRVSDP-UHFFFAOYSA-N
XLogP0.86
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642937
Ethyl 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
CID 102644967
Ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate
CID 102645037
Ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104735
5-(Difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid
CID 113720049
(4,5-Dimethyl-1,3-oxazol-2-yl)methyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 154749544
1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
CID 62055938
5-(Methoxymethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
CID 102643397
1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643514
Methyl 5-(methoxymethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
CID 102643720
Methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644135
Methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646291

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate (CID 102643825) is methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate is COCc1c(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-(methoxymethyl)triazole-4-carboxylate?
The InChIKey is CDQBHRNWFRVSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-7-8(2)20-10(13-7)5-16-9(6-18-3)11(14-15-16)12(17)19-4/h5-6H2,1-4H3.
What are the key properties of methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate?
methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 0.86, 5 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-(methoxymethyl)triazole-4-carboxylate is sourced from PubChem (CID 102643825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).