4-(1-bromoethyl)-1-(2,3-dichlorophenyl)triazole

C10H8BrCl2N3 — CID 81445238

IUPAC4-(1-bromoethyl)-1-(2,3-dichlorophenyl)triazole
SMILESCC(Br)c1cn(-c2cccc(Cl)c2Cl)nn1
InChIInChI=1S/C10H8BrCl2N3/c1-6(11)8-5-16(15-14-8)9-4-2-3-7(12)10(9)13/h2-6H,1H3
InChIKeyWPTHWQNJNWPZKS-UHFFFAOYSA-N
MW321.01 g/mol
LogP4.03
Rot. Bonds2

About 4-(1-bromoethyl)-1-(2,3-dichlorophenyl)triazole

4-(1-bromoethyl)-1-(2,3-dichlorophenyl)triazole (PubChem CID 81445238) has the molecular formula C10H8BrCl2N3 and a molecular weight of 321.01 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-(2,3-dichlorophenyl)triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-(2,3-dichlorophenyl)triazole
PubChem CID81445238
Molecular FormulaC10H8BrCl2N3
Molecular Weight321.01 g/mol
Exact Mass318.93
IUPAC Name4-(1-bromoethyl)-1-(2,3-dichlorophenyl)triazole
SMILESCC(Br)c1cn(-c2cccc(Cl)c2Cl)nn1
InChIInChI=1S/C10H8BrCl2N3/c1-6(11)8-5-16(15-14-8)9-4-2-3-7(12)10(9)13/h2-6H,1H3
InChIKeyWPTHWQNJNWPZKS-UHFFFAOYSA-N
XLogP4.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.01
LogP ≤ 54.03
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 4-(1-bromoethyl)-1-(2,3-dichlorophenyl)triazole?
The IUPAC name of 4-(1-bromoethyl)-1-(2,3-dichlorophenyl)triazole (CID 81445238) is 4-(1-bromoethyl)-1-(2,3-dichlorophenyl)triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-(2,3-dichlorophenyl)triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-(2,3-dichlorophenyl)triazole is CC(Br)c1cn(-c2cccc(Cl)c2Cl)nn1.
What is the InChIKey of 4-(1-bromoethyl)-1-(2,3-dichlorophenyl)triazole?
The InChIKey is WPTHWQNJNWPZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrCl2N3/c1-6(11)8-5-16(15-14-8)9-4-2-3-7(12)10(9)13/h2-6H,1H3.
What are the key properties of 4-(1-bromoethyl)-1-(2,3-dichlorophenyl)triazole?
4-(1-bromoethyl)-1-(2,3-dichlorophenyl)triazole has a molecular weight of 321.01 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-(2,3-dichlorophenyl)triazole is sourced from PubChem (CID 81445238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).