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

C13H10N4O3 — CID 62059606

IUPAC1-[(2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2coc(-c3ccccc3)n2)nn1
InChIInChI=1S/C13H10N4O3/c18-13(19)11-7-17(16-15-11)6-10-8-20-12(14-10)9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,18,19)
InChIKeyKMWUGUVYMKVYDU-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.68
Rot. Bonds4

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

1-[(2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid (PubChem CID 62059606) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 1-[(2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
PubChem CID62059606
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC Name1-[(2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2coc(-c3ccccc3)n2)nn1
InChIInChI=1S/C13H10N4O3/c18-13(19)11-7-17(16-15-11)6-10-8-20-12(14-10)9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,18,19)
InChIKeyKMWUGUVYMKVYDU-UHFFFAOYSA-N
XLogP1.68
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxylic acid
CID 62060574
2-[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]acetic acid
CID 107461356
1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carbaldehyde
CID 66214186
2-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]amino]-1,3-oxazole-4-carboxylic acid
CID 146134573
(3S,4R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidine-3,4-diol
CID 79411338
4-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 63720352
3-methyl-1-(2-phenyl-1,3-oxazol-4-yl)butan-2-one
CID 164836493
4-[[4-(2-bromoethyl)triazol-1-yl]methyl]-2-(4-chlorophenyl)-1,3-oxazole
CID 62396009
1-morpholin-4-yl-2-(2-phenyl-1,3-oxazol-4-yl)ethanone
CID 38549400
4-(bromomethyl)-2-phenyl-1,3-oxazole
CID 53421463
4-(iodomethyl)-2-phenyl-1,3-oxazole
CID 15726804
1-(1,2,5-thiadiazol-3-ylmethyl)triazole-4-carboxylic acid
CID 131123688

Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid (CID 62059606) is 1-[(2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid is O=C(O)c1cn(Cc2coc(-c3ccccc3)n2)nn1.
What is the InChIKey of 1-[(2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is KMWUGUVYMKVYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c18-13(19)11-7-17(16-15-11)6-10-8-20-12(14-10)9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,18,19).
What are the key properties of 1-[(2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid?
1-[(2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 270.25 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62059606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).