2-(benzotriazol-1-yl)-2-ethylbutanoic acid

C12H15N3O2 — CID 82152137

IUPAC2-(benzotriazol-1-yl)-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)n1nnc2ccccc21
InChIInChI=1S/C12H15N3O2/c1-3-12(4-2,11(16)17)15-10-8-6-5-7-9(10)13-14-15/h5-8H,3-4H2,1-2H3,(H,16,17)
InChIKeyINRYVVSJJXRQRE-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.03
Rot. Bonds4

About 2-(benzotriazol-1-yl)-2-ethylbutanoic acid

2-(benzotriazol-1-yl)-2-ethylbutanoic acid (PubChem CID 82152137) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-2-ethylbutanoic acid
PubChem CID82152137
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-(benzotriazol-1-yl)-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)n1nnc2ccccc21
InChIInChI=1S/C12H15N3O2/c1-3-12(4-2,11(16)17)15-10-8-6-5-7-9(10)13-14-15/h5-8H,3-4H2,1-2H3,(H,16,17)
InChIKeyINRYVVSJJXRQRE-UHFFFAOYSA-N
XLogP2.03
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzotriazol-1-yl)-2-methylpentanoic acid
CID 114993659
2-(benzotriazol-1-yl)-2,2-difluoroethanol
CID 118312748
3-(benzotriazol-1-yl)-3-ethoxy-5-phenylpent-4-yn-2-one
CID 3496644
2-(benzotriazol-1-yl)-2-phenoxydodecan-3-one
CID 3767710
2-(benzotriazol-1-yl)-2-(2-methylphenyl)-1,2-diphenylethanone
CID 3693710
1-(benzotriazol-1-yl)-1-N,1-N,1-N',1-N'-tetramethylethane-1,1-diamine
CID 70885057
1-[2-(benzotriazol-2-yl)propan-2-yl]benzotriazole
CID 4311537
1-(benzotriazol-1-yl-fluoro-hydroxymethyl)-3,3-dimethyl-1-(trifluoromethyl)urea
CID 141104139
acetic acid;1-octylbenzotriazole
CID 175150004
1-(benzotriazol-1-yl)-2-methylbutan-2-ol
CID 15881476
diethyl 2-(benzotriazol-1-ylmethyl)propanedioate
CID 10039908
N-ethyl-N-phenylbenzotriazole-1-carboxamide
CID 66688521

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-2-ethylbutanoic acid?
The IUPAC name of 2-(benzotriazol-1-yl)-2-ethylbutanoic acid (CID 82152137) is 2-(benzotriazol-1-yl)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(benzotriazol-1-yl)-2-ethylbutanoic acid?
The canonical SMILES for 2-(benzotriazol-1-yl)-2-ethylbutanoic acid is CCC(CC)(C(=O)O)n1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-2-ethylbutanoic acid?
The InChIKey is INRYVVSJJXRQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-3-12(4-2,11(16)17)15-10-8-6-5-7-9(10)13-14-15/h5-8H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 2-(benzotriazol-1-yl)-2-ethylbutanoic acid?
2-(benzotriazol-1-yl)-2-ethylbutanoic acid has a molecular weight of 233.27 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-2-ethylbutanoic acid is sourced from PubChem (CID 82152137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).