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

C13H11ClN4S — CID 104514375

IUPAC2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc(SCc3ccc(Cl)nn3)[nH]c2c1
InChIInChI=1S/C13H11ClN4S/c1-8-2-4-10-11(6-8)16-13(15-10)19-7-9-3-5-12(14)18-17-9/h2-6H,7H2,1H3,(H,15,16)
InChIKeyQUCDDAGIZCDDDQ-UHFFFAOYSA-N
MW290.78 g/mol
LogP3.61
Rot. Bonds3

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

2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methyl-1H-benzimidazole (PubChem CID 104514375) has the molecular formula C13H11ClN4S and a molecular weight of 290.78 g/mol. Its IUPAC name is 2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methyl-1H-benzimidazole
PubChem CID104514375
Molecular FormulaC13H11ClN4S
Molecular Weight290.78 g/mol
Exact Mass290.04
IUPAC Name2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc(SCc3ccc(Cl)nn3)[nH]c2c1
InChIInChI=1S/C13H11ClN4S/c1-8-2-4-10-11(6-8)16-13(15-10)19-7-9-3-5-12(14)18-17-9/h2-6H,7H2,1H3,(H,15,16)
InChIKeyQUCDDAGIZCDDDQ-UHFFFAOYSA-N
XLogP3.61
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.78
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 104514315
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453
[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methanamine
CID 62875100
5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine
CID 80613957
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetaldehyde
CID 62875439
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-1-ol
CID 64806306
2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile
CID 60656440
6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 3343828
5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 62874584
6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole;molecular hydrogen
CID 144612475

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methyl-1H-benzimidazole?
The IUPAC name of 2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methyl-1H-benzimidazole (CID 104514375) is 2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methyl-1H-benzimidazole.
What is the SMILES notation for 2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methyl-1H-benzimidazole?
The canonical SMILES for 2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methyl-1H-benzimidazole is Cc1ccc2nc(SCc3ccc(Cl)nn3)[nH]c2c1.
What is the InChIKey of 2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methyl-1H-benzimidazole?
The InChIKey is QUCDDAGIZCDDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4S/c1-8-2-4-10-11(6-8)16-13(15-10)19-7-9-3-5-12(14)18-17-9/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methyl-1H-benzimidazole?
2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methyl-1H-benzimidazole has a molecular weight of 290.78 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methyl-1H-benzimidazole is sourced from PubChem (CID 104514375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).