3-N-(3-bromophenyl)-1H-1,2,4-triazole-3,5-diamine

C8H8BrN5 — CID 72715731

IUPAC3-N-(3-bromophenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cccc(Br)c2)n[nH]1
InChIInChI=1S/C8H8BrN5/c9-5-2-1-3-6(4-5)11-8-12-7(10)13-14-8/h1-4H,(H4,10,11,12,13,14)
InChIKeyKNBIDGHRWNWBOZ-UHFFFAOYSA-N
MW254.09 g/mol
LogP1.89
Rot. Bonds2

About 3-N-(3-bromophenyl)-1H-1,2,4-triazole-3,5-diamine

3-N-(3-bromophenyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 72715731) has the molecular formula C8H8BrN5 and a molecular weight of 254.09 g/mol. Its IUPAC name is 3-N-(3-bromophenyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-bromophenyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID72715731
Molecular FormulaC8H8BrN5
Molecular Weight254.09 g/mol
Exact Mass253.00
IUPAC Name3-N-(3-bromophenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cccc(Br)c2)n[nH]1
InChIInChI=1S/C8H8BrN5/c9-5-2-1-3-6(4-5)11-8-12-7(10)13-14-8/h1-4H,(H4,10,11,12,13,14)
InChIKeyKNBIDGHRWNWBOZ-UHFFFAOYSA-N
XLogP1.89
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.09
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-N-(3-bromophenyl)-1H-1,2,4-triazole-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-bromophenyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(3-bromophenyl)-1H-1,2,4-triazole-3,5-diamine (CID 72715731) is 3-N-(3-bromophenyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(3-bromophenyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(3-bromophenyl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cccc(Br)c2)n[nH]1.
What is the InChIKey of 3-N-(3-bromophenyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is KNBIDGHRWNWBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN5/c9-5-2-1-3-6(4-5)11-8-12-7(10)13-14-8/h1-4H,(H4,10,11,12,13,14).
What are the key properties of 3-N-(3-bromophenyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(3-bromophenyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 254.09 g/mol, XLogP of 1.89, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-bromophenyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 72715731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).