1-(3-bromo-3-methylcyclohexa-1,5-dien-1-yl)-1,2,4-triazole

C9H10BrN3 — CID 137417396

IUPAC1-(3-bromo-3-methylcyclohexa-1,5-dien-1-yl)-1,2,4-triazole
SMILESCC1(Br)C=C(n2cncn2)C=CC1
InChIInChI=1S/C9H10BrN3/c1-9(10)4-2-3-8(5-9)13-7-11-6-12-13/h2-3,5-7H,4H2,1H3
InChIKeyFPJMZQJOBPZRFB-UHFFFAOYSA-N
MW240.10 g/mol
LogP2.23
Rot. Bonds1

About 1-(3-bromo-3-methylcyclohexa-1,5-dien-1-yl)-1,2,4-triazole

1-(3-bromo-3-methylcyclohexa-1,5-dien-1-yl)-1,2,4-triazole (PubChem CID 137417396) has the molecular formula C9H10BrN3 and a molecular weight of 240.10 g/mol. Its IUPAC name is 1-(3-bromo-3-methylcyclohexa-1,5-dien-1-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-bromo-3-methylcyclohexa-1,5-dien-1-yl)-1,2,4-triazole
PubChem CID137417396
Molecular FormulaC9H10BrN3
Molecular Weight240.10 g/mol
Exact Mass239.01
IUPAC Name1-(3-bromo-3-methylcyclohexa-1,5-dien-1-yl)-1,2,4-triazole
SMILESCC1(Br)C=C(n2cncn2)C=CC1
InChIInChI=1S/C9H10BrN3/c1-9(10)4-2-3-8(5-9)13-7-11-6-12-13/h2-3,5-7H,4H2,1H3
InChIKeyFPJMZQJOBPZRFB-UHFFFAOYSA-N
XLogP2.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-3-methylcyclohexa-1,5-dien-1-yl)-1,2,4-triazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-3-methylcyclohexa-1,5-dien-1-yl)-1,2,4-triazole?
The IUPAC name of 1-(3-bromo-3-methylcyclohexa-1,5-dien-1-yl)-1,2,4-triazole (CID 137417396) is 1-(3-bromo-3-methylcyclohexa-1,5-dien-1-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(3-bromo-3-methylcyclohexa-1,5-dien-1-yl)-1,2,4-triazole?
The canonical SMILES for 1-(3-bromo-3-methylcyclohexa-1,5-dien-1-yl)-1,2,4-triazole is CC1(Br)C=C(n2cncn2)C=CC1.
What is the InChIKey of 1-(3-bromo-3-methylcyclohexa-1,5-dien-1-yl)-1,2,4-triazole?
The InChIKey is FPJMZQJOBPZRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3/c1-9(10)4-2-3-8(5-9)13-7-11-6-12-13/h2-3,5-7H,4H2,1H3.
What are the key properties of 1-(3-bromo-3-methylcyclohexa-1,5-dien-1-yl)-1,2,4-triazole?
1-(3-bromo-3-methylcyclohexa-1,5-dien-1-yl)-1,2,4-triazole has a molecular weight of 240.10 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-3-methylcyclohexa-1,5-dien-1-yl)-1,2,4-triazole is sourced from PubChem (CID 137417396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).