2-N-(2,5-dibromophenyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine

C12H9Br2N7 — CID 80781160

IUPAC2-N-(2,5-dibromophenyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(Nc2cc(Br)ccc2Br)nc(-n2cccn2)n1
InChIInChI=1S/C12H9Br2N7/c13-7-2-3-8(14)9(6-7)17-11-18-10(15)19-12(20-11)21-5-1-4-16-21/h1-6H,(H3,15,17,18,19,20)
InChIKeyHMISFEMJBDXXKK-UHFFFAOYSA-N
MW411.06 g/mol
LogP2.91
Rot. Bonds3

About 2-N-(2,5-dibromophenyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine

2-N-(2,5-dibromophenyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 80781160) has the molecular formula C12H9Br2N7 and a molecular weight of 411.06 g/mol. Its IUPAC name is 2-N-(2,5-dibromophenyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2,5-dibromophenyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID80781160
Molecular FormulaC12H9Br2N7
Molecular Weight411.06 g/mol
Exact Mass408.93
IUPAC Name2-N-(2,5-dibromophenyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(Nc2cc(Br)ccc2Br)nc(-n2cccn2)n1
InChIInChI=1S/C12H9Br2N7/c13-7-2-3-8(14)9(6-7)17-11-18-10(15)19-12(20-11)21-5-1-4-16-21/h1-6H,(H3,15,17,18,19,20)
InChIKeyHMISFEMJBDXXKK-UHFFFAOYSA-N
XLogP2.91
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.06
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-(2,5-dibromophenyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-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 2-N-(2,5-dibromophenyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(2,5-dibromophenyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine (CID 80781160) is 2-N-(2,5-dibromophenyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(2,5-dibromophenyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(2,5-dibromophenyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine is Nc1nc(Nc2cc(Br)ccc2Br)nc(-n2cccn2)n1.
What is the InChIKey of 2-N-(2,5-dibromophenyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is HMISFEMJBDXXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2N7/c13-7-2-3-8(14)9(6-7)17-11-18-10(15)19-12(20-11)21-5-1-4-16-21/h1-6H,(H3,15,17,18,19,20).
What are the key properties of 2-N-(2,5-dibromophenyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine?
2-N-(2,5-dibromophenyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 411.06 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,5-dibromophenyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80781160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).