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

C13H18N4O3 — CID 102645755

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCc1nc(Cn2nnc(C(=O)O)c2CC(C)C)oc1C
InChIInChI=1S/C13H18N4O3/c1-7(2)5-10-12(13(18)19)15-16-17(10)6-11-14-8(3)9(4)20-11/h7H,5-6H2,1-4H3,(H,18,19)
InChIKeyXYCRMRLNDBKZDS-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.83
Rot. Bonds5

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

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid (PubChem CID 102645755) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
PubChem CID102645755
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCc1nc(Cn2nnc(C(=O)O)c2CC(C)C)oc1C
InChIInChI=1S/C13H18N4O3/c1-7(2)5-10-12(13(18)19)15-16-17(10)6-11-14-8(3)9(4)20-11/h7H,5-6H2,1-4H3,(H,18,19)
InChIKeyXYCRMRLNDBKZDS-UHFFFAOYSA-N
XLogP1.83
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.83
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-(2-methylpropyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid (CID 102645755) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid is Cc1nc(Cn2nnc(C(=O)O)c2CC(C)C)oc1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The InChIKey is XYCRMRLNDBKZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-7(2)5-10-12(13(18)19)15-16-17(10)6-11-14-8(3)9(4)20-11/h7H,5-6H2,1-4H3,(H,18,19).
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 1.83, 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-(2-methylpropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102645755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).