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

C14H10ClN5OS — CID 95917798

IUPAC2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetonitrile
SMILESN#CCn1nc2ccc(SCc3ccc(Cl)cc3)nn2c1=O
InChIInChI=1S/C14H10ClN5OS/c15-11-3-1-10(2-4-11)9-22-13-6-5-12-17-19(8-7-16)14(21)20(12)18-13/h1-6H,8-9H2
InChIKeyYVONTKNVJIEWNY-UHFFFAOYSA-N
MW331.79 g/mol
LogP2.36
Rot. Bonds4

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

2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetonitrile (PubChem CID 95917798) has the molecular formula C14H10ClN5OS and a molecular weight of 331.79 g/mol. Its IUPAC name is 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetonitrile
PubChem CID95917798
Molecular FormulaC14H10ClN5OS
Molecular Weight331.79 g/mol
Exact Mass331.03
IUPAC Name2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetonitrile
SMILESN#CCn1nc2ccc(SCc3ccc(Cl)cc3)nn2c1=O
InChIInChI=1S/C14H10ClN5OS/c15-11-3-1-10(2-4-11)9-22-13-6-5-12-17-19(8-7-16)14(21)20(12)18-13/h1-6H,8-9H2
InChIKeyYVONTKNVJIEWNY-UHFFFAOYSA-N
XLogP2.36
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.79
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetonitrile?
The IUPAC name of 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetonitrile (CID 95917798) is 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetonitrile?
The canonical SMILES for 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetonitrile is N#CCn1nc2ccc(SCc3ccc(Cl)cc3)nn2c1=O.
What is the InChIKey of 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetonitrile?
The InChIKey is YVONTKNVJIEWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5OS/c15-11-3-1-10(2-4-11)9-22-13-6-5-12-17-19(8-7-16)14(21)20(12)18-13/h1-6H,8-9H2.
What are the key properties of 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetonitrile?
2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetonitrile has a molecular weight of 331.79 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetonitrile is sourced from PubChem (CID 95917798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).