2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetonitrile

C13H8ClN5S — CID 43935641

IUPAC2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetonitrile
SMILESN#CCSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1
InChIInChI=1S/C13H8ClN5S/c14-10-3-1-9(2-4-10)13-17-16-11-5-6-12(18-19(11)13)20-8-7-15/h1-6H,8H2
InChIKeyJZDNUMSQPAUCDW-UHFFFAOYSA-N
MW301.76 g/mol
LogP3.06
Rot. Bonds3

About 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetonitrile

2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetonitrile (PubChem CID 43935641) has the molecular formula C13H8ClN5S and a molecular weight of 301.76 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetonitrile
PubChem CID43935641
Molecular FormulaC13H8ClN5S
Molecular Weight301.76 g/mol
Exact Mass301.02
IUPAC Name2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetonitrile
SMILESN#CCSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1
InChIInChI=1S/C13H8ClN5S/c14-10-3-1-9(2-4-10)13-17-16-11-5-6-12(18-19(11)13)20-8-7-15/h1-6H,8H2
InChIKeyJZDNUMSQPAUCDW-UHFFFAOYSA-N
XLogP3.06
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.76
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetonitrile with MolForge

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Related Compounds

3-(4-chlorophenyl)-6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 43935636
1-(4-chlorophenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
CID 43935721
1-(azepan-1-yl)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
CID 7117883
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 43935477
2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanylacetonitrile
CID 7672392
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 16815054
6-ethylsulfanyl-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190804
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 7170309
ethyl (2R)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
CID 7117913
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 7117900
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4017321
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43935480

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetonitrile (CID 43935641) is 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetonitrile is N#CCSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetonitrile?
The InChIKey is JZDNUMSQPAUCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN5S/c14-10-3-1-9(2-4-10)13-17-16-11-5-6-12(18-19(11)13)20-8-7-15/h1-6H,8H2.
What are the key properties of 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetonitrile?
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetonitrile has a molecular weight of 301.76 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 43935641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).