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

C12H16N4O3 — CID 62055033

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCc1nc(Cn2nnc(C(=O)O)c2C(C)C)oc1C
InChIInChI=1S/C12H16N4O3/c1-6(2)11-10(12(17)18)14-15-16(11)5-9-13-7(3)8(4)19-9/h6H,5H2,1-4H3,(H,17,18)
InChIKeyYKXSXLGZTFPKGZ-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.75
Rot. Bonds4

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

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 62055033) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID62055033
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCc1nc(Cn2nnc(C(=O)O)c2C(C)C)oc1C
InChIInChI=1S/C12H16N4O3/c1-6(2)11-10(12(17)18)14-15-16(11)5-9-13-7(3)8(4)19-9/h6H,5H2,1-4H3,(H,17,18)
InChIKeyYKXSXLGZTFPKGZ-UHFFFAOYSA-N
XLogP1.75
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642937
5-(Difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid
CID 113720049
1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054579
5-Cyclopropyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid
CID 62055092
1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
CID 62055938
5-Tert-butyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid
CID 62059300
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid
CID 62060439
1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid
CID 62060767
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62061268
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
5-Cyclopropyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
CID 81952452

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid (CID 62055033) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid is Cc1nc(Cn2nnc(C(=O)O)c2C(C)C)oc1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is YKXSXLGZTFPKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-6(2)11-10(12(17)18)14-15-16(11)5-9-13-7(3)8(4)19-9/h6H,5H2,1-4H3,(H,17,18).
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 62055033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).