1-prop-2-ynylbenzotriazole-5-carboxylic acid

C10H7N3O2 — CID 83524568

IUPAC1-prop-2-ynylbenzotriazole-5-carboxylic acid
SMILESC#CCn1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C10H7N3O2/c1-2-5-13-9-4-3-7(10(14)15)6-8(9)11-12-13/h1,3-4,6H,5H2,(H,14,15)
InChIKeySIERIFFDSVLADT-UHFFFAOYSA-N
MW201.18 g/mol
LogP0.76
Rot. Bonds2

About 1-prop-2-ynylbenzotriazole-5-carboxylic acid

1-prop-2-ynylbenzotriazole-5-carboxylic acid (PubChem CID 83524568) has the molecular formula C10H7N3O2 and a molecular weight of 201.18 g/mol. Its IUPAC name is 1-prop-2-ynylbenzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-prop-2-ynylbenzotriazole-5-carboxylic acid
PubChem CID83524568
Molecular FormulaC10H7N3O2
Molecular Weight201.18 g/mol
Exact Mass201.05
IUPAC Name1-prop-2-ynylbenzotriazole-5-carboxylic acid
SMILESC#CCn1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C10H7N3O2/c1-2-5-13-9-4-3-7(10(14)15)6-8(9)11-12-13/h1,3-4,6H,5H2,(H,14,15)
InChIKeySIERIFFDSVLADT-UHFFFAOYSA-N
XLogP0.76
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynylbenzotriazole-5-carboxylic acid?
The IUPAC name of 1-prop-2-ynylbenzotriazole-5-carboxylic acid (CID 83524568) is 1-prop-2-ynylbenzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-prop-2-ynylbenzotriazole-5-carboxylic acid?
The canonical SMILES for 1-prop-2-ynylbenzotriazole-5-carboxylic acid is C#CCn1nnc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-prop-2-ynylbenzotriazole-5-carboxylic acid?
The InChIKey is SIERIFFDSVLADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2/c1-2-5-13-9-4-3-7(10(14)15)6-8(9)11-12-13/h1,3-4,6H,5H2,(H,14,15).
What are the key properties of 1-prop-2-ynylbenzotriazole-5-carboxylic acid?
1-prop-2-ynylbenzotriazole-5-carboxylic acid has a molecular weight of 201.18 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynylbenzotriazole-5-carboxylic acid is sourced from PubChem (CID 83524568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).