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

C12H16N4O3 — CID 102645656

IUPAC1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCc1ocnc1Cn1nnc(C(=O)O)c1CC(C)C
InChIInChI=1S/C12H16N4O3/c1-7(2)4-10-11(12(17)18)14-15-16(10)5-9-8(3)19-6-13-9/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKeyKMWZMIGBMDABEF-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.52
Rot. Bonds5

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

1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid (PubChem CID 102645656) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
PubChem CID102645656
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCc1ocnc1Cn1nnc(C(=O)O)c1CC(C)C
InChIInChI=1S/C12H16N4O3/c1-7(2)4-10-11(12(17)18)14-15-16(10)5-9-8(3)19-6-13-9/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKeyKMWZMIGBMDABEF-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid (CID 102645656) is 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid is Cc1ocnc1Cn1nnc(C(=O)O)c1CC(C)C.
What is the InChIKey of 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The InChIKey is KMWZMIGBMDABEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-7(2)4-10-11(12(17)18)14-15-16(10)5-9-8(3)19-6-13-9/h6-7H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102645656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).