2-cyclohexa-2,4-dien-1-ylbenzotriazole

C12H11N3 — CID 163963893

IUPAC2-cyclohexa-2,4-dien-1-ylbenzotriazole
SMILESC1=CCC(n2nc3ccccc3n2)C=C1
InChIInChI=1S/C12H11N3/c1-2-6-10(7-3-1)15-13-11-8-4-5-9-12(11)14-15/h1-6,8-10H,7H2
InChIKeySJYBGOUKCOVKDB-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.49
Rot. Bonds1

About 2-cyclohexa-2,4-dien-1-ylbenzotriazole

2-cyclohexa-2,4-dien-1-ylbenzotriazole (PubChem CID 163963893) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-ylbenzotriazole.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-ylbenzotriazole
PubChem CID163963893
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name2-cyclohexa-2,4-dien-1-ylbenzotriazole
SMILESC1=CCC(n2nc3ccccc3n2)C=C1
InChIInChI=1S/C12H11N3/c1-2-6-10(7-3-1)15-13-11-8-4-5-9-12(11)14-15/h1-6,8-10H,7H2
InChIKeySJYBGOUKCOVKDB-UHFFFAOYSA-N
XLogP2.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1H-Benzotriazole
CID 7220
1-Hydroxybenzotriazole
CID 75771
1-Aminobenzotriazole
CID 1367
2,1,3-Benzothiadiazole
CID 67502
2H-1,2,3-Benzotriazol-2-Ylacetic Acid
CID 645549
1-Chlorobenzotriazole
CID 88761
2H-1,2,3-Benzotriazol-2-amine
CID 295514
1-Hydroxybenzotriazole hydrate
CID 2796029
2-Phenyl-2H-benzotriazol-5-ylamine
CID 721090
1-Ethylbenzotriazole
CID 27939
Piaselenole
CID 67503
2-Methyl-1,2,3-benzotriazole
CID 85498

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-ylbenzotriazole?
The IUPAC name of 2-cyclohexa-2,4-dien-1-ylbenzotriazole (CID 163963893) is 2-cyclohexa-2,4-dien-1-ylbenzotriazole.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-ylbenzotriazole?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-ylbenzotriazole is C1=CCC(n2nc3ccccc3n2)C=C1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-ylbenzotriazole?
The InChIKey is SJYBGOUKCOVKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c1-2-6-10(7-3-1)15-13-11-8-4-5-9-12(11)14-15/h1-6,8-10H,7H2.
What are the key properties of 2-cyclohexa-2,4-dien-1-ylbenzotriazole?
2-cyclohexa-2,4-dien-1-ylbenzotriazole has a molecular weight of 197.24 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-ylbenzotriazole is sourced from PubChem (CID 163963893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).