3-prop-2-enyl-1,2,7,7a-tetrahydrobenzotriazole

C9H13N3 — CID 134239586

IUPAC3-prop-2-enyl-1,2,7,7a-tetrahydrobenzotriazole
SMILESC=CCN1NNC2CC=CC=C21
InChIInChI=1S/C9H13N3/c1-2-7-12-9-6-4-3-5-8(9)10-11-12/h2-4,6,8,10-11H,1,5,7H2
InChIKeySVFCRGSSNYHCJX-UHFFFAOYSA-N
MW163.22 g/mol
LogP0.71
Rot. Bonds2

About 3-prop-2-enyl-1,2,7,7a-tetrahydrobenzotriazole

3-prop-2-enyl-1,2,7,7a-tetrahydrobenzotriazole (PubChem CID 134239586) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 3-prop-2-enyl-1,2,7,7a-tetrahydrobenzotriazole.

Molecular Properties

Compound Name3-prop-2-enyl-1,2,7,7a-tetrahydrobenzotriazole
PubChem CID134239586
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name3-prop-2-enyl-1,2,7,7a-tetrahydrobenzotriazole
SMILESC=CCN1NNC2CC=CC=C21
InChIInChI=1S/C9H13N3/c1-2-7-12-9-6-4-3-5-8(9)10-11-12/h2-4,6,8,10-11H,1,5,7H2
InChIKeySVFCRGSSNYHCJX-UHFFFAOYSA-N
XLogP0.71
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tetrahydrobenzotriazole
CID 21939361
Tetrahydropyrazolopyridine
CID 66609692
Tetrahydro[1,2,3]triazolo-[1,5-a]pyridine
CID 129798454
Tetrahydro[1,2,3]triazolo[1,5-a]azepine
CID 129798496
Benzotriazol-d6
CID 169408722
Dihydro 5-azaindolizine
CID 170984230
1,2,3,3a-Tetrahydropyrazolo[1,5-a]pyridine
CID 67250806
3-(2,3,3a,4-Tetrahydropyrazolo[4,3-b]pyridin-1-yl)propan-1-amine
CID 68904313
2,5,6-trimethyl-3-propyl-3a,4-dihydro-1H-benzotriazole
CID 134239617
3-Methyl-1,2,3a,7a-tetrahydrobenzotriazole
CID 142961838
2,3,3a,4,5,6-hexahydro-1H-pyrazolo[4,3-b]pyridine
CID 148547454
N-ethyl-2-methyl-3,3a-dihydro-1H-triazolo[1,5-a]pyridin-6-amine
CID 156424084

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-1,2,7,7a-tetrahydrobenzotriazole?
The IUPAC name of 3-prop-2-enyl-1,2,7,7a-tetrahydrobenzotriazole (CID 134239586) is 3-prop-2-enyl-1,2,7,7a-tetrahydrobenzotriazole.
What is the SMILES notation for 3-prop-2-enyl-1,2,7,7a-tetrahydrobenzotriazole?
The canonical SMILES for 3-prop-2-enyl-1,2,7,7a-tetrahydrobenzotriazole is C=CCN1NNC2CC=CC=C21.
What is the InChIKey of 3-prop-2-enyl-1,2,7,7a-tetrahydrobenzotriazole?
The InChIKey is SVFCRGSSNYHCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-2-7-12-9-6-4-3-5-8(9)10-11-12/h2-4,6,8,10-11H,1,5,7H2.
What are the key properties of 3-prop-2-enyl-1,2,7,7a-tetrahydrobenzotriazole?
3-prop-2-enyl-1,2,7,7a-tetrahydrobenzotriazole has a molecular weight of 163.22 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-1,2,7,7a-tetrahydrobenzotriazole is sourced from PubChem (CID 134239586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).