5-ethynyl-2H-benzotriazole

C8H5N3 — CID 162382544

IUPAC5-ethynyl-2H-benzotriazole
SMILESC#Cc1ccc2n[nH]nc2c1
InChIInChI=1S/C8H5N3/c1-2-6-3-4-7-8(5-6)10-11-9-7/h1,3-5H,(H,9,10,11)
InChIKeyVESMVKRYRMSHCQ-UHFFFAOYSA-N
MW143.15 g/mol
LogP0.94
Rot. Bonds

About 5-ethynyl-2H-benzotriazole

5-ethynyl-2H-benzotriazole (PubChem CID 162382544) has the molecular formula C8H5N3 and a molecular weight of 143.15 g/mol. Its IUPAC name is 5-ethynyl-2H-benzotriazole.

Molecular Properties

Compound Name5-ethynyl-2H-benzotriazole
PubChem CID162382544
Molecular FormulaC8H5N3
Molecular Weight143.15 g/mol
Exact Mass143.05
IUPAC Name5-ethynyl-2H-benzotriazole
SMILESC#Cc1ccc2n[nH]nc2c1
InChIInChI=1S/C8H5N3/c1-2-6-3-4-7-8(5-6)10-11-9-7/h1,3-5H,(H,9,10,11)
InChIKeyVESMVKRYRMSHCQ-UHFFFAOYSA-N
XLogP0.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.15
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-ethynyl-2H-benzotriazole?
The IUPAC name of 5-ethynyl-2H-benzotriazole (CID 162382544) is 5-ethynyl-2H-benzotriazole.
What is the SMILES notation for 5-ethynyl-2H-benzotriazole?
The canonical SMILES for 5-ethynyl-2H-benzotriazole is C#Cc1ccc2n[nH]nc2c1.
What is the InChIKey of 5-ethynyl-2H-benzotriazole?
The InChIKey is VESMVKRYRMSHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3/c1-2-6-3-4-7-8(5-6)10-11-9-7/h1,3-5H,(H,9,10,11).
What are the key properties of 5-ethynyl-2H-benzotriazole?
5-ethynyl-2H-benzotriazole has a molecular weight of 143.15 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2H-benzotriazole is sourced from PubChem (CID 162382544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).