1-[6-(bromomethyl)-1-chlorocyclohexa-2,4-dien-1-yl]-1,2,4-triazole

C9H9BrClN3 — CID 70102595

IUPAC1-[6-(bromomethyl)-1-chlorocyclohexa-2,4-dien-1-yl]-1,2,4-triazole
SMILESClC1(n2cncn2)C=CC=CC1CBr
InChIInChI=1S/C9H9BrClN3/c10-5-8-3-1-2-4-9(8,11)14-7-12-6-13-14/h1-4,6-8H,5H2
InChIKeyKVKQJEYCVYNMJB-UHFFFAOYSA-N
MW274.55 g/mol
LogP2.31
Rot. Bonds2

About 1-[6-(bromomethyl)-1-chlorocyclohexa-2,4-dien-1-yl]-1,2,4-triazole

1-[6-(bromomethyl)-1-chlorocyclohexa-2,4-dien-1-yl]-1,2,4-triazole (PubChem CID 70102595) has the molecular formula C9H9BrClN3 and a molecular weight of 274.55 g/mol. Its IUPAC name is 1-[6-(bromomethyl)-1-chlorocyclohexa-2,4-dien-1-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[6-(bromomethyl)-1-chlorocyclohexa-2,4-dien-1-yl]-1,2,4-triazole
PubChem CID70102595
Molecular FormulaC9H9BrClN3
Molecular Weight274.55 g/mol
Exact Mass272.97
IUPAC Name1-[6-(bromomethyl)-1-chlorocyclohexa-2,4-dien-1-yl]-1,2,4-triazole
SMILESClC1(n2cncn2)C=CC=CC1CBr
InChIInChI=1S/C9H9BrClN3/c10-5-8-3-1-2-4-9(8,11)14-7-12-6-13-14/h1-4,6-8H,5H2
InChIKeyKVKQJEYCVYNMJB-UHFFFAOYSA-N
XLogP2.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.55
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(bromomethyl)-1-chlorocyclohexa-2,4-dien-1-yl]-1,2,4-triazole?
The IUPAC name of 1-[6-(bromomethyl)-1-chlorocyclohexa-2,4-dien-1-yl]-1,2,4-triazole (CID 70102595) is 1-[6-(bromomethyl)-1-chlorocyclohexa-2,4-dien-1-yl]-1,2,4-triazole.
What is the SMILES notation for 1-[6-(bromomethyl)-1-chlorocyclohexa-2,4-dien-1-yl]-1,2,4-triazole?
The canonical SMILES for 1-[6-(bromomethyl)-1-chlorocyclohexa-2,4-dien-1-yl]-1,2,4-triazole is ClC1(n2cncn2)C=CC=CC1CBr.
What is the InChIKey of 1-[6-(bromomethyl)-1-chlorocyclohexa-2,4-dien-1-yl]-1,2,4-triazole?
The InChIKey is KVKQJEYCVYNMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClN3/c10-5-8-3-1-2-4-9(8,11)14-7-12-6-13-14/h1-4,6-8H,5H2.
What are the key properties of 1-[6-(bromomethyl)-1-chlorocyclohexa-2,4-dien-1-yl]-1,2,4-triazole?
1-[6-(bromomethyl)-1-chlorocyclohexa-2,4-dien-1-yl]-1,2,4-triazole has a molecular weight of 274.55 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(bromomethyl)-1-chlorocyclohexa-2,4-dien-1-yl]-1,2,4-triazole is sourced from PubChem (CID 70102595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).