4,5,6-trichloro-2-pyridin-4-yl-1H-benzimidazole

C12H6Cl3N3 — CID 135358917

IUPAC4,5,6-trichloro-2-pyridin-4-yl-1H-benzimidazole
SMILESClc1cc2[nH]c(-c3ccncc3)nc2c(Cl)c1Cl
InChIInChI=1S/C12H6Cl3N3/c13-7-5-8-11(10(15)9(7)14)18-12(17-8)6-1-3-16-4-2-6/h1-5H,(H,17,18)
InChIKeyAJNYPOVVKYVAMN-UHFFFAOYSA-N
MW298.56 g/mol
LogP4.59
Rot. Bonds1

About 4,5,6-trichloro-2-pyridin-4-yl-1H-benzimidazole

4,5,6-trichloro-2-pyridin-4-yl-1H-benzimidazole (PubChem CID 135358917) has the molecular formula C12H6Cl3N3 and a molecular weight of 298.56 g/mol. Its IUPAC name is 4,5,6-trichloro-2-pyridin-4-yl-1H-benzimidazole.

Molecular Properties

Compound Name4,5,6-trichloro-2-pyridin-4-yl-1H-benzimidazole
PubChem CID135358917
Molecular FormulaC12H6Cl3N3
Molecular Weight298.56 g/mol
Exact Mass296.96
IUPAC Name4,5,6-trichloro-2-pyridin-4-yl-1H-benzimidazole
SMILESClc1cc2[nH]c(-c3ccncc3)nc2c(Cl)c1Cl
InChIInChI=1S/C12H6Cl3N3/c13-7-5-8-11(10(15)9(7)14)18-12(17-8)6-1-3-16-4-2-6/h1-5H,(H,17,18)
InChIKeyAJNYPOVVKYVAMN-UHFFFAOYSA-N
XLogP4.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4,5,6-trichloro-2-pyridin-4-yl-1H-benzimidazole 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 4,5,6-trichloro-2-pyridin-4-yl-1H-benzimidazole?
The IUPAC name of 4,5,6-trichloro-2-pyridin-4-yl-1H-benzimidazole (CID 135358917) is 4,5,6-trichloro-2-pyridin-4-yl-1H-benzimidazole.
What is the SMILES notation for 4,5,6-trichloro-2-pyridin-4-yl-1H-benzimidazole?
The canonical SMILES for 4,5,6-trichloro-2-pyridin-4-yl-1H-benzimidazole is Clc1cc2[nH]c(-c3ccncc3)nc2c(Cl)c1Cl.
What is the InChIKey of 4,5,6-trichloro-2-pyridin-4-yl-1H-benzimidazole?
The InChIKey is AJNYPOVVKYVAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl3N3/c13-7-5-8-11(10(15)9(7)14)18-12(17-8)6-1-3-16-4-2-6/h1-5H,(H,17,18).
What are the key properties of 4,5,6-trichloro-2-pyridin-4-yl-1H-benzimidazole?
4,5,6-trichloro-2-pyridin-4-yl-1H-benzimidazole has a molecular weight of 298.56 g/mol, XLogP of 4.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trichloro-2-pyridin-4-yl-1H-benzimidazole is sourced from PubChem (CID 135358917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).