4-bromo-3-(1,1,2,2,2-pentachloroethyl)-1,5-dihydro-1,2,4-triazole

C4H3BrCl5N3 — CID 90925464

IUPAC4-bromo-3-(1,1,2,2,2-pentachloroethyl)-1,5-dihydro-1,2,4-triazole
SMILESClC(Cl)(Cl)C(Cl)(Cl)C1=NNCN1Br
InChIInChI=1S/C4H3BrCl5N3/c5-13-1-11-12-2(13)3(6,7)4(8,9)10/h11H,1H2
InChIKeyXFUDLUHFNPJIKC-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.02
Rot. Bonds1

About 4-bromo-3-(1,1,2,2,2-pentachloroethyl)-1,5-dihydro-1,2,4-triazole

4-bromo-3-(1,1,2,2,2-pentachloroethyl)-1,5-dihydro-1,2,4-triazole (PubChem CID 90925464) has the molecular formula C4H3BrCl5N3 and a molecular weight of 350.26 g/mol. Its IUPAC name is 4-bromo-3-(1,1,2,2,2-pentachloroethyl)-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name4-bromo-3-(1,1,2,2,2-pentachloroethyl)-1,5-dihydro-1,2,4-triazole
PubChem CID90925464
Molecular FormulaC4H3BrCl5N3
Molecular Weight350.26 g/mol
Exact Mass346.80
IUPAC Name4-bromo-3-(1,1,2,2,2-pentachloroethyl)-1,5-dihydro-1,2,4-triazole
SMILESClC(Cl)(Cl)C(Cl)(Cl)C1=NNCN1Br
InChIInChI=1S/C4H3BrCl5N3/c5-13-1-11-12-2(13)3(6,7)4(8,9)10/h11H,1H2
InChIKeyXFUDLUHFNPJIKC-UHFFFAOYSA-N
XLogP3.02
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(1,1,2,2,2-pentachloroethyl)-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 4-bromo-3-(1,1,2,2,2-pentachloroethyl)-1,5-dihydro-1,2,4-triazole (CID 90925464) is 4-bromo-3-(1,1,2,2,2-pentachloroethyl)-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 4-bromo-3-(1,1,2,2,2-pentachloroethyl)-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 4-bromo-3-(1,1,2,2,2-pentachloroethyl)-1,5-dihydro-1,2,4-triazole is ClC(Cl)(Cl)C(Cl)(Cl)C1=NNCN1Br.
What is the InChIKey of 4-bromo-3-(1,1,2,2,2-pentachloroethyl)-1,5-dihydro-1,2,4-triazole?
The InChIKey is XFUDLUHFNPJIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrCl5N3/c5-13-1-11-12-2(13)3(6,7)4(8,9)10/h11H,1H2.
What are the key properties of 4-bromo-3-(1,1,2,2,2-pentachloroethyl)-1,5-dihydro-1,2,4-triazole?
4-bromo-3-(1,1,2,2,2-pentachloroethyl)-1,5-dihydro-1,2,4-triazole has a molecular weight of 350.26 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(1,1,2,2,2-pentachloroethyl)-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 90925464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).