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

C8H9BrClN5 — CID 90030183

IUPAC3-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine
SMILESNC1=NC(N)(c2ccc(Br)c(Cl)c2)NN1
InChIInChI=1S/C8H9BrClN5/c9-5-2-1-4(3-6(5)10)8(12)13-7(11)14-15-8/h1-3,15H,12H2,(H3,11,13,14)
InChIKeyFIHCQVXDWIVOLS-UHFFFAOYSA-N
MW290.55 g/mol
LogP0.59
Rot. Bonds1

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

3-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine (PubChem CID 90030183) has the molecular formula C8H9BrClN5 and a molecular weight of 290.55 g/mol. Its IUPAC name is 3-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine
PubChem CID90030183
Molecular FormulaC8H9BrClN5
Molecular Weight290.55 g/mol
Exact Mass288.97
IUPAC Name3-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine
SMILESNC1=NC(N)(c2ccc(Br)c(Cl)c2)NN1
InChIInChI=1S/C8H9BrClN5/c9-5-2-1-4(3-6(5)10)8(12)13-7(11)14-15-8/h1-3,15H,12H2,(H3,11,13,14)
InChIKeyFIHCQVXDWIVOLS-UHFFFAOYSA-N
XLogP0.59
TPSA88.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.55
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine (CID 90030183) is 3-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine is NC1=NC(N)(c2ccc(Br)c(Cl)c2)NN1.
What is the InChIKey of 3-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine?
The InChIKey is FIHCQVXDWIVOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClN5/c9-5-2-1-4(3-6(5)10)8(12)13-7(11)14-15-8/h1-3,15H,12H2,(H3,11,13,14).
What are the key properties of 3-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine?
3-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine has a molecular weight of 290.55 g/mol, XLogP of 0.59, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 90030183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).