2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole

C13H11ClN4OS — CID 104514315

IUPAC2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3ccc(Cl)nn3)[nH]c2c1
InChIInChI=1S/C13H11ClN4OS/c1-19-9-3-4-10-11(6-9)16-13(15-10)20-7-8-2-5-12(14)18-17-8/h2-6H,7H2,1H3,(H,15,16)
InChIKeyLXBYRVGSQKJIIP-UHFFFAOYSA-N
MW306.78 g/mol
LogP3.31
Rot. Bonds4

About 2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole

2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole (PubChem CID 104514315) has the molecular formula C13H11ClN4OS and a molecular weight of 306.78 g/mol. Its IUPAC name is 2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole
PubChem CID104514315
Molecular FormulaC13H11ClN4OS
Molecular Weight306.78 g/mol
Exact Mass306.03
IUPAC Name2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3ccc(Cl)nn3)[nH]c2c1
InChIInChI=1S/C13H11ClN4OS/c1-19-9-3-4-10-11(6-9)16-13(15-10)20-7-8-2-5-12(14)18-17-8/h2-6H,7H2,1H3,(H,15,16)
InChIKeyLXBYRVGSQKJIIP-UHFFFAOYSA-N
XLogP3.31
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.78
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-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

Related Compounds

2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methyl-1H-benzimidazole
CID 104514375
2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 79245493
5-chloro-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylpyridin-4-amine
CID 19791166
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 134065477
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-1,2-oxazole
CID 18099720
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-propan-2-yl-1,3-thiazole
CID 38866722
6-methoxy-2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752045
2-(6-chloropyridazin-3-yl)sulfanyl-6-ethoxy-1H-benzimidazole
CID 43260467
2-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-6-methoxy-1H-benzimidazole
CID 62482154
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentan-1-ol
CID 62229190
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-ol
CID 3439655

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole (CID 104514315) is 2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole is COc1ccc2nc(SCc3ccc(Cl)nn3)[nH]c2c1.
What is the InChIKey of 2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole?
The InChIKey is LXBYRVGSQKJIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4OS/c1-19-9-3-4-10-11(6-9)16-13(15-10)20-7-8-2-5-12(14)18-17-8/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole?
2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole has a molecular weight of 306.78 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 104514315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).