1-(2-bicyclo[2.2.1]hept-2-enyl)benzotriazole

C13H13N3 — CID 175610853

IUPAC1-(2-bicyclo[2.2.1]hept-2-enyl)benzotriazole
SMILESC1=C(n2nnc3ccccc32)C2CCC1C2
InChIInChI=1S/C13H13N3/c1-2-4-12-11(3-1)14-15-16(12)13-8-9-5-6-10(13)7-9/h1-4,8-10H,5-7H2
InChIKeyRSMLXFSUNJXIAH-UHFFFAOYSA-N
MW211.27 g/mol
LogP2.70
Rot. Bonds1

About 1-(2-bicyclo[2.2.1]hept-2-enyl)benzotriazole

1-(2-bicyclo[2.2.1]hept-2-enyl)benzotriazole (PubChem CID 175610853) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-2-enyl)benzotriazole.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-2-enyl)benzotriazole
PubChem CID175610853
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name1-(2-bicyclo[2.2.1]hept-2-enyl)benzotriazole
SMILESC1=C(n2nnc3ccccc32)C2CCC1C2
InChIInChI=1S/C13H13N3/c1-2-4-12-11(3-1)14-15-16(12)13-8-9-5-6-10(13)7-9/h1-4,8-10H,5-7H2
InChIKeyRSMLXFSUNJXIAH-UHFFFAOYSA-N
XLogP2.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2-bicyclo[2.2.1]hept-2-enyl)benzotriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(benzotriazol-1-yl)phenyl]-cyclopropylmethanone
CID 155516115
2-(benzotriazol-1-yl)-5-bromo-1,3,4-thiadiazole
CID 64623509
(1S)-2-phenylbicyclo[2.2.1]hept-2-ene
CID 91330733
2-(benzotriazol-1-yl)-4,5-dihydro-1,3-oxazole
CID 57191720
1-(10-phenylanthracen-9-yl)benzotriazole
CID 87098242
(NE)-N-[(1S,3S,4R)-3-(benzotriazol-1-yl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 98155311
4-(benzotriazol-1-yl)-5,6-dimethylbenzene-1,2,3-triol
CID 167223019
1-(8-azabicyclo[3.2.1]octan-3-yl)benzotriazole
CID 147017179
N-[[4-(benzotriazol-1-yl)-3-chlorophenyl]methyl]cyclopropanamine
CID 81144575
2-(benzotriazol-1-yl)quinoxaline
CID 11096911
1-(6-chloropyridazin-3-yl)benzotriazole
CID 43213118
1-(aziridin-1-yl)benzotriazole
CID 137470324

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-2-enyl)benzotriazole?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-2-enyl)benzotriazole (CID 175610853) is 1-(2-bicyclo[2.2.1]hept-2-enyl)benzotriazole.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-2-enyl)benzotriazole?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-2-enyl)benzotriazole is C1=C(n2nnc3ccccc32)C2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-2-enyl)benzotriazole?
The InChIKey is RSMLXFSUNJXIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-2-4-12-11(3-1)14-15-16(12)13-8-9-5-6-10(13)7-9/h1-4,8-10H,5-7H2.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-2-enyl)benzotriazole?
1-(2-bicyclo[2.2.1]hept-2-enyl)benzotriazole has a molecular weight of 211.27 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-2-enyl)benzotriazole is sourced from PubChem (CID 175610853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).