2-ethynylbenzotriazole

C8H5N3 — CID 102079904

IUPAC2-ethynylbenzotriazole
SMILESC#Cn1nc2ccccc2n1
InChIInChI=1S/C8H5N3/c1-2-11-9-7-5-3-4-6-8(7)10-11/h1,3-6H
InChIKeyDBAXHNPFCQHOSR-UHFFFAOYSA-N
MW143.15 g/mol
LogP0.87
Rot. Bonds

About 2-ethynylbenzotriazole

2-ethynylbenzotriazole (PubChem CID 102079904) has the molecular formula C8H5N3 and a molecular weight of 143.15 g/mol. Its IUPAC name is 2-ethynylbenzotriazole.

Molecular Properties

Compound Name2-ethynylbenzotriazole
PubChem CID102079904
Molecular FormulaC8H5N3
Molecular Weight143.15 g/mol
Exact Mass143.05
IUPAC Name2-ethynylbenzotriazole
SMILESC#Cn1nc2ccccc2n1
InChIInChI=1S/C8H5N3/c1-2-11-9-7-5-3-4-6-8(7)10-11/h1,3-6H
InChIKeyDBAXHNPFCQHOSR-UHFFFAOYSA-N
XLogP0.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.15
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-iodobenzotriazole
CID 121405033
benzotriazol-2-ylalumane
CID 154405892
2-(benzotriazol-2-yldisulfanyl)benzotriazole
CID 118249510
2-(benzotriazol-2-yl)acetonitrile
CID 640743
2-[(2S,3S)-3-(benzotriazol-2-yl)butan-2-yl]benzotriazole
CID 40530281
1-ethynyl-2-(2-phenylethynyl)benzimidazole
CID 101224119
2-[(Z)-4-(benzotriazol-2-yl)but-2-enyl]benzotriazole
CID 139251484
benzotriazol-2-yl(trimethoxy)silane
CID 86005679
2-methylsulfonylbenzotriazole
CID 10397800
benzotriazol-2-yl(tripyrrolidin-1-yl)phosphanium
CID 10481298
3-(benzotriazol-2-yl)propanenitrile
CID 11355758
4-(benzotriazol-2-yl)phenol
CID 164896201

Frequently Asked Questions

What is the IUPAC name of 2-ethynylbenzotriazole?
The IUPAC name of 2-ethynylbenzotriazole (CID 102079904) is 2-ethynylbenzotriazole.
What is the SMILES notation for 2-ethynylbenzotriazole?
The canonical SMILES for 2-ethynylbenzotriazole is C#Cn1nc2ccccc2n1.
What is the InChIKey of 2-ethynylbenzotriazole?
The InChIKey is DBAXHNPFCQHOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3/c1-2-11-9-7-5-3-4-6-8(7)10-11/h1,3-6H.
What are the key properties of 2-ethynylbenzotriazole?
2-ethynylbenzotriazole has a molecular weight of 143.15 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynylbenzotriazole is sourced from PubChem (CID 102079904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).