3-[2-(4-methyltriazol-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid

C13H10N4O3 — CID 117428609

IUPAC3-[2-(4-methyltriazol-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESCc1cnn(-c2ccccc2-c2cc(C(=O)O)on2)n1
InChIInChI=1S/C13H10N4O3/c1-8-7-14-17(15-8)11-5-3-2-4-9(11)10-6-12(13(18)19)20-16-10/h2-7H,1H3,(H,18,19)
InChIKeyJPICUYPKEFYQQC-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.93
Rot. Bonds3

About 3-[2-(4-methyltriazol-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid

3-[2-(4-methyltriazol-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 117428609) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 3-[2-(4-methyltriazol-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-methyltriazol-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID117428609
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC Name3-[2-(4-methyltriazol-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESCc1cnn(-c2ccccc2-c2cc(C(=O)O)on2)n1
InChIInChI=1S/C13H10N4O3/c1-8-7-14-17(15-8)11-5-3-2-4-9(11)10-6-12(13(18)19)20-16-10/h2-7H,1H3,(H,18,19)
InChIKeyJPICUYPKEFYQQC-UHFFFAOYSA-N
XLogP1.93
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136998648
3-[2-(4,5-dihydroimidazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117395880
3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117435506
3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117435286
5-[2-(4-methyltriazol-2-yl)phenyl]-1H-pyrazol-3-amine
CID 117353163
3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452915
3-(3-methyl-4-pyridinyl)-1,2-oxazole-5-carboxylic acid
CID 127020386
3-[2-(methanesulfonamido)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117453435
3-isoquinolin-4-yl-1,2-oxazole-5-carboxylic acid
CID 104504438
3-(2-chloro-3-fluoro-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117391975
3-(1,2-benzoxazol-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117331917
3-(2-methyl-1,3-benzoxazol-7-yl)-1,2-oxazole-5-carboxylic acid
CID 117361903

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methyltriazol-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[2-(4-methyltriazol-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid (CID 117428609) is 3-[2-(4-methyltriazol-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-(4-methyltriazol-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[2-(4-methyltriazol-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid is Cc1cnn(-c2ccccc2-c2cc(C(=O)O)on2)n1.
What is the InChIKey of 3-[2-(4-methyltriazol-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is JPICUYPKEFYQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c1-8-7-14-17(15-8)11-5-3-2-4-9(11)10-6-12(13(18)19)20-16-10/h2-7H,1H3,(H,18,19).
What are the key properties of 3-[2-(4-methyltriazol-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
3-[2-(4-methyltriazol-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 270.25 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methyltriazol-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117428609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).