3,5-dibromo-1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazole

C9H5Br2Cl2N3 — CID 9420631

IUPAC3,5-dibromo-1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazole
SMILESClc1ccc(Cn2nc(Br)nc2Br)c(Cl)c1
InChIInChI=1S/C9H5Br2Cl2N3/c10-8-14-9(11)16(15-8)4-5-1-2-6(12)3-7(5)13/h1-3H,4H2
InChIKeyGUGPIZVVCBNHCT-UHFFFAOYSA-N
MW385.87 g/mol
LogP4.16
Rot. Bonds2

About 3,5-dibromo-1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazole

3,5-dibromo-1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazole (PubChem CID 9420631) has the molecular formula C9H5Br2Cl2N3 and a molecular weight of 385.87 g/mol. Its IUPAC name is 3,5-dibromo-1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dibromo-1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazole
PubChem CID9420631
Molecular FormulaC9H5Br2Cl2N3
Molecular Weight385.87 g/mol
Exact Mass382.82
IUPAC Name3,5-dibromo-1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazole
SMILESClc1ccc(Cn2nc(Br)nc2Br)c(Cl)c1
InChIInChI=1S/C9H5Br2Cl2N3/c10-8-14-9(11)16(15-8)4-5-1-2-6(12)3-7(5)13/h1-3H,4H2
InChIKeyGUGPIZVVCBNHCT-UHFFFAOYSA-N
XLogP4.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazole?
The IUPAC name of 3,5-dibromo-1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazole (CID 9420631) is 3,5-dibromo-1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3,5-dibromo-1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 3,5-dibromo-1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazole is Clc1ccc(Cn2nc(Br)nc2Br)c(Cl)c1.
What is the InChIKey of 3,5-dibromo-1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazole?
The InChIKey is GUGPIZVVCBNHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2Cl2N3/c10-8-14-9(11)16(15-8)4-5-1-2-6(12)3-7(5)13/h1-3H,4H2.
What are the key properties of 3,5-dibromo-1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazole?
3,5-dibromo-1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazole has a molecular weight of 385.87 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 9420631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).