3-(benzotriazol-1-yl)prop-2-ynoic acid

C9H5N3O2 — CID 90332405

IUPAC3-(benzotriazol-1-yl)prop-2-ynoic acid
SMILESO=C(O)C#Cn1nnc2ccccc21
InChIInChI=1S/C9H5N3O2/c13-9(14)5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4H,(H,13,14)
InChIKeyDXLFIYQNZAJFSD-UHFFFAOYSA-N
MW187.16 g/mol
LogP0.32
Rot. Bonds

About 3-(benzotriazol-1-yl)prop-2-ynoic acid

3-(benzotriazol-1-yl)prop-2-ynoic acid (PubChem CID 90332405) has the molecular formula C9H5N3O2 and a molecular weight of 187.16 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)prop-2-ynoic acid
PubChem CID90332405
Molecular FormulaC9H5N3O2
Molecular Weight187.16 g/mol
Exact Mass187.04
IUPAC Name3-(benzotriazol-1-yl)prop-2-ynoic acid
SMILESO=C(O)C#Cn1nnc2ccccc21
InChIInChI=1S/C9H5N3O2/c13-9(14)5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4H,(H,13,14)
InChIKeyDXLFIYQNZAJFSD-UHFFFAOYSA-N
XLogP0.32
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzotriazole-1-carbonitrile
CID 854385
2-(benzotriazol-1-yl)prop-2-enoic acid
CID 174497195
3-(benzotriazol-1-yl)-1-phenylpropan-1-one
CID 3759222
2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid
CID 67391160
argon;1-hydroxybenzotriazole
CID 87516361
benzotriazol-1-yl benzotriazol-1-yloxycarbonyl carbonate
CID 10290998
benzotriazol-1-yl-(5-methylfuran-2-yl)methanone
CID 5166982
(3S)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one
CID 139190791
[1-(benzotriazol-1-yloxy)cyclopropyl]-phenylmethanone
CID 25270363
2-(benzotriazol-1-yl)-2-ethylbutanoic acid
CID 82152137
18-(benzotriazol-1-yl)octadecanoic acid
CID 19873915
3-(benzotriazol-1-yl)benzoic acid
CID 63942082

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)prop-2-ynoic acid?
The IUPAC name of 3-(benzotriazol-1-yl)prop-2-ynoic acid (CID 90332405) is 3-(benzotriazol-1-yl)prop-2-ynoic acid.
What is the SMILES notation for 3-(benzotriazol-1-yl)prop-2-ynoic acid?
The canonical SMILES for 3-(benzotriazol-1-yl)prop-2-ynoic acid is O=C(O)C#Cn1nnc2ccccc21.
What is the InChIKey of 3-(benzotriazol-1-yl)prop-2-ynoic acid?
The InChIKey is DXLFIYQNZAJFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O2/c13-9(14)5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4H,(H,13,14).
What are the key properties of 3-(benzotriazol-1-yl)prop-2-ynoic acid?
3-(benzotriazol-1-yl)prop-2-ynoic acid has a molecular weight of 187.16 g/mol, XLogP of 0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)prop-2-ynoic acid is sourced from PubChem (CID 90332405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).