6-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile

C18H11BrN6OS — CID 133433026

IUPAC6-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
SMILESN#Cc1ccc(Sc2nnc(-c3ccc(Br)o3)n2Cc2ccccc2)nn1
InChIInChI=1S/C18H11BrN6OS/c19-15-8-7-14(26-15)17-23-24-18(25(17)11-12-4-2-1-3-5-12)27-16-9-6-13(10-20)21-22-16/h1-9H,11H2
InChIKeyIYEHCSXDBVPWNA-UHFFFAOYSA-N
MW439.30 g/mol
LogP4.16
Rot. Bonds5

About 6-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile

6-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile (PubChem CID 133433026) has the molecular formula C18H11BrN6OS and a molecular weight of 439.30 g/mol. Its IUPAC name is 6-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
PubChem CID133433026
Molecular FormulaC18H11BrN6OS
Molecular Weight439.30 g/mol
Exact Mass437.99
IUPAC Name6-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
SMILESN#Cc1ccc(Sc2nnc(-c3ccc(Br)o3)n2Cc2ccccc2)nn1
InChIInChI=1S/C18H11BrN6OS/c19-15-8-7-14(26-15)17-23-24-18(25(17)11-12-4-2-1-3-5-12)27-16-9-6-13(10-20)21-22-16/h1-9H,11H2
InChIKeyIYEHCSXDBVPWNA-UHFFFAOYSA-N
XLogP4.16
TPSA93.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile with MolForge

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Related Compounds

4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole
CID 18284850
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7269736
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 56777839
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 40781966
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 18080389
6-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylpyridazine-3-carbonitrile
CID 133416032
6-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133434106
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 42977814
4-benzyl-3-(5-bromofuran-2-yl)-5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazole
CID 47094680
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 40781972
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 40781956
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 16591392

Frequently Asked Questions

What is the IUPAC name of 6-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile?
The IUPAC name of 6-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile (CID 133433026) is 6-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile is N#Cc1ccc(Sc2nnc(-c3ccc(Br)o3)n2Cc2ccccc2)nn1.
What is the InChIKey of 6-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile?
The InChIKey is IYEHCSXDBVPWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrN6OS/c19-15-8-7-14(26-15)17-23-24-18(25(17)11-12-4-2-1-3-5-12)27-16-9-6-13(10-20)21-22-16/h1-9H,11H2.
What are the key properties of 6-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile?
6-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile has a molecular weight of 439.30 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile is sourced from PubChem (CID 133433026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).