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

C13H9ClN4O3 — CID 62060574

IUPAC1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2coc(-c3cccc(Cl)c3)n2)nn1
InChIInChI=1S/C13H9ClN4O3/c14-9-3-1-2-8(4-9)12-15-10(7-21-12)5-18-6-11(13(19)20)16-17-18/h1-4,6-7H,5H2,(H,19,20)
InChIKeyUVVFBGDELBRSAO-UHFFFAOYSA-N
MW304.69 g/mol
LogP2.33
Rot. Bonds4

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

1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxylic acid (PubChem CID 62060574) has the molecular formula C13H9ClN4O3 and a molecular weight of 304.69 g/mol. Its IUPAC name is 1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxylic acid
PubChem CID62060574
Molecular FormulaC13H9ClN4O3
Molecular Weight304.69 g/mol
Exact Mass304.04
IUPAC Name1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2coc(-c3cccc(Cl)c3)n2)nn1
InChIInChI=1S/C13H9ClN4O3/c14-9-3-1-2-8(4-9)12-15-10(7-21-12)5-18-6-11(13(19)20)16-17-18/h1-4,6-7H,5H2,(H,19,20)
InChIKeyUVVFBGDELBRSAO-UHFFFAOYSA-N
XLogP2.33
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.69
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
CID 62059606
2-[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]acetic acid
CID 107461356
2-(3-chlorophenyl)-4-(piperazin-1-ylmethyl)-1,3-oxazole
CID 43348646
methyl 4-[2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]tetrazol-5-yl]benzoate
CID 71873560
(2S,3aR,7aS)-1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125143999
2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-prop-2-ynylamino]acetic acid
CID 79270207
1-[(6-chloro-1-benzofuran-2-yl)methyl]triazole-4-carboxylic acid
CID 139488020
1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-N-methylpiperidin-4-amine
CID 119923250
2-(3-chlorophenyl)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazole
CID 55591666
4-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one
CID 126770287
3-[2-(3-chlorophenyl)-1,3-oxazol-4-yl]propan-1-amine
CID 115084368
4-[[4-(2-bromoethyl)triazol-1-yl]methyl]-2-(4-chlorophenyl)-1,3-oxazole
CID 62396009

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxylic acid (CID 62060574) is 1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxylic acid is O=C(O)c1cn(Cc2coc(-c3cccc(Cl)c3)n2)nn1.
What is the InChIKey of 1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is UVVFBGDELBRSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O3/c14-9-3-1-2-8(4-9)12-15-10(7-21-12)5-18-6-11(13(19)20)16-17-18/h1-4,6-7H,5H2,(H,19,20).
What are the key properties of 1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxylic acid?
1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 304.69 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62060574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).