3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid

C13H12N4O3 — CID 106373275

IUPAC3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid
SMILESCCc1cnc(Cn2nnc3ccc(C(=O)O)cc32)o1
InChIInChI=1S/C13H12N4O3/c1-2-9-6-14-12(20-9)7-17-11-5-8(13(18)19)3-4-10(11)15-16-17/h3-6H,2,7H2,1H3,(H,18,19)
InChIKeyMWMQWKTWEAYDRO-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.73
Rot. Bonds4

About 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid

3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid (PubChem CID 106373275) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid
PubChem CID106373275
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid
SMILESCCc1cnc(Cn2nnc3ccc(C(=O)O)cc32)o1
InChIInChI=1S/C13H12N4O3/c1-2-9-6-14-12(20-9)7-17-11-5-8(13(18)19)3-4-10(11)15-16-17/h3-6H,2,7H2,1H3,(H,18,19)
InChIKeyMWMQWKTWEAYDRO-UHFFFAOYSA-N
XLogP1.73
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5-methyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid
CID 106373280
3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 106373277
3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid
CID 82784418
3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid
CID 114186337
3-(2-methylpropyl)benzotriazole-5-carboxylic acid
CID 82784677
3-[(4-bromothiophen-2-yl)methyl]benzotriazole-5-carboxylic acid
CID 82784629
3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid
CID 82784064
3-[(3,4-difluorophenyl)methyl]benzotriazole-5-carboxylic acid
CID 82770777
3-[3-oxo-3-(propylamino)propyl]benzotriazole-5-carboxylic acid
CID 82784141
3-(2-phenylpropyl)benzotriazole-5-carboxylic acid
CID 104591637
3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid
CID 83143303
1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid
CID 64695907

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid?
The IUPAC name of 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid (CID 106373275) is 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid is CCc1cnc(Cn2nnc3ccc(C(=O)O)cc32)o1.
What is the InChIKey of 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid?
The InChIKey is MWMQWKTWEAYDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-2-9-6-14-12(20-9)7-17-11-5-8(13(18)19)3-4-10(11)15-16-17/h3-6H,2,7H2,1H3,(H,18,19).
What are the key properties of 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid?
3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 106373275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).