1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid

C12H16N4O3 — CID 62056298

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cc1ncc(C(C)(C)C)o1
InChIInChI=1S/C12H16N4O3/c1-7-10(11(17)18)14-15-16(7)6-9-13-5-8(19-9)12(2,3)4/h5H,6H2,1-4H3,(H,17,18)
InChIKeyXLCOOBMLMGQERH-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.62
Rot. Bonds3

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 62056298) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
PubChem CID62056298
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cc1ncc(C(C)(C)C)o1
InChIInChI=1S/C12H16N4O3/c1-7-10(11(17)18)14-15-16(7)6-9-13-5-8(19-9)12(2,3)4/h5H,6H2,1-4H3,(H,17,18)
InChIKeyXLCOOBMLMGQERH-UHFFFAOYSA-N
XLogP1.62
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644641
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid
CID 55133640
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054055
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62054590
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-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62061268
[1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]methanol
CID 62402220
1-[1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]ethanol
CID 81445215
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643362
Ethyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103105020
Methyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-ethyltriazole-4-carboxylate
CID 103105862

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid (CID 62056298) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1Cc1ncc(C(C)(C)C)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is XLCOOBMLMGQERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-7-10(11(17)18)14-15-16(7)6-9-13-5-8(19-9)12(2,3)4/h5H,6H2,1-4H3,(H,17,18).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 62056298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).