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

C12H16N4O3 — CID 62054579

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1nc(C)c(C)o1
InChIInChI=1S/C12H16N4O3/c1-4-5-9-11(12(17)18)14-15-16(9)6-10-13-7(2)8(3)19-10/h4-6H2,1-3H3,(H,17,18)
InChIKeyFEUOYQVGDAOCNI-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.58
Rot. Bonds5

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

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid (PubChem CID 62054579) 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-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
PubChem CID62054579
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1nc(C)c(C)o1
InChIInChI=1S/C12H16N4O3/c1-4-5-9-11(12(17)18)14-15-16(9)6-10-13-7(2)8(3)19-10/h4-6H2,1-3H3,(H,17,18)
InChIKeyFEUOYQVGDAOCNI-UHFFFAOYSA-N
XLogP1.58
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid (CID 62054579) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1Cc1nc(C)c(C)o1.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid?
The InChIKey is FEUOYQVGDAOCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-4-5-9-11(12(17)18)14-15-16(9)6-10-13-7(2)8(3)19-10/h4-6H2,1-3H3,(H,17,18).
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 1.58, 5 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-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 62054579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).