1-(1,4-dibromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole

C10H11Br2N3 — CID 141429790

IUPAC1-(1,4-dibromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole
SMILESCC1=CC(Br)(n2cncn2)C(C)C=C1Br
InChIInChI=1S/C10H11Br2N3/c1-7-4-10(12,8(2)3-9(7)11)15-6-13-5-14-15/h3-6,8H,1-2H3
InChIKeyASLKZPNELNRDKP-UHFFFAOYSA-N
MW333.03 g/mol
LogP3.20
Rot. Bonds1

About 1-(1,4-dibromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole

1-(1,4-dibromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole (PubChem CID 141429790) has the molecular formula C10H11Br2N3 and a molecular weight of 333.03 g/mol. Its IUPAC name is 1-(1,4-dibromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(1,4-dibromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole
PubChem CID141429790
Molecular FormulaC10H11Br2N3
Molecular Weight333.03 g/mol
Exact Mass330.93
IUPAC Name1-(1,4-dibromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole
SMILESCC1=CC(Br)(n2cncn2)C(C)C=C1Br
InChIInChI=1S/C10H11Br2N3/c1-7-4-10(12,8(2)3-9(7)11)15-6-13-5-14-15/h3-6,8H,1-2H3
InChIKeyASLKZPNELNRDKP-UHFFFAOYSA-N
XLogP3.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.03
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(Bromomethyl)-1-chlorocyclohexa-2,4-dien-1-yl]-1,2,4-triazole
CID 70102595
1-[(2-Bromocycloocta-1,5,7-trien-1-yl)methyl]-1,2,4-triazole
CID 123813833
1-(3-Bromo-3-methylcyclohexa-1,5-dien-1-yl)-1,2,4-triazole
CID 137417396
1-[[(1Z,5Z,7Z)-2-bromocycloocta-1,5,7-trien-1-yl]methyl]-1,2,4-triazole
CID 144187962
1-[(3E)-6-methyl-5-methylidenehepta-1,3-dien-4-yl]-1,2,4-triazole
CID 153553453
1-(4-Ethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole
CID 155216850
1-[(3Z)-6-methyl-5-methylidenehepta-1,3-dien-2-yl]-1,2,4-triazole
CID 170615886
1-(1-Ethenylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole
CID 175370530
1-[(2-Methylcyclohexa-1,5-dien-1-yl)methyl]-1,2,4-triazole
CID 141908281

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dibromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole?
The IUPAC name of 1-(1,4-dibromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole (CID 141429790) is 1-(1,4-dibromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(1,4-dibromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole?
The canonical SMILES for 1-(1,4-dibromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole is CC1=CC(Br)(n2cncn2)C(C)C=C1Br.
What is the InChIKey of 1-(1,4-dibromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole?
The InChIKey is ASLKZPNELNRDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2N3/c1-7-4-10(12,8(2)3-9(7)11)15-6-13-5-14-15/h3-6,8H,1-2H3.
What are the key properties of 1-(1,4-dibromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole?
1-(1,4-dibromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole has a molecular weight of 333.03 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dibromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole is sourced from PubChem (CID 141429790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).