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

C12H16N4O3 — CID 102644030

IUPACmethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2ncoc2C)c1C(C)C
InChIInChI=1S/C12H16N4O3/c1-7(2)11-10(12(17)18-4)14-15-16(11)5-9-8(3)19-6-13-9/h6-7H,5H2,1-4H3
InChIKeyLYMVIFXOZXKPOH-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.53
Rot. Bonds4

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

methyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate (PubChem CID 102644030) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
PubChem CID102644030
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Namemethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2ncoc2C)c1C(C)C
InChIInChI=1S/C12H16N4O3/c1-7(2)11-10(12(17)18-4)14-15-16(11)5-9-8(3)19-6-13-9/h6-7H,5H2,1-4H3
InChIKeyLYMVIFXOZXKPOH-UHFFFAOYSA-N
XLogP1.53
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

Ethyl 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
CID 102644967
Ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104735
1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62055033
5-Tert-butyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid
CID 62059300
5-Ethyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
CID 81952407
1-[(5-Methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 81952408
1-[(5-Methyl-1,3-oxazol-4-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 81952430
5-Cyclopropyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
CID 81952452
5-Tert-butyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
CID 81952725
Methyl 5-(2-methoxy-2-oxoethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
CID 102643134
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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate (CID 102644030) is methyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate is COC(=O)c1nnn(Cc2ncoc2C)c1C(C)C.
What is the InChIKey of methyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is LYMVIFXOZXKPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-7(2)11-10(12(17)18-4)14-15-16(11)5-9-8(3)19-6-13-9/h6-7H,5H2,1-4H3.
What are the key properties of methyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
methyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 102644030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).