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

C12H14F2N4O3 — CID 102644641

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESCC(C)(C)c1cnc(Cn2nnc(C(=O)O)c2C(F)F)o1
InChIInChI=1S/C12H14F2N4O3/c1-12(2,3)6-4-15-7(21-6)5-18-9(10(13)14)8(11(19)20)16-17-18/h4,10H,5H2,1-3H3,(H,19,20)
InChIKeyRIKPQAJKWHWHAU-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.25
Rot. Bonds4

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid (PubChem CID 102644641) has the molecular formula C12H14F2N4O3 and a molecular weight of 300.27 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
PubChem CID102644641
Molecular FormulaC12H14F2N4O3
Molecular Weight300.27 g/mol
Exact Mass300.10
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESCC(C)(C)c1cnc(Cn2nnc(C(=O)O)c2C(F)F)o1
InChIInChI=1S/C12H14F2N4O3/c1-12(2,3)6-4-15-7(21-6)5-18-9(10(13)14)8(11(19)20)16-17-18/h4,10H,5H2,1-3H3,(H,19,20)
InChIKeyRIKPQAJKWHWHAU-UHFFFAOYSA-N
XLogP2.25
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(difluoromethyl)triazole-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

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid (CID 102644641) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid is CC(C)(C)c1cnc(Cn2nnc(C(=O)O)c2C(F)F)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The InChIKey is RIKPQAJKWHWHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O3/c1-12(2,3)6-4-15-7(21-6)5-18-9(10(13)14)8(11(19)20)16-17-18/h4,10H,5H2,1-3H3,(H,19,20).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid has a molecular weight of 300.27 g/mol, XLogP of 2.25, 4 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-(difluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).