2-(4-chloro-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one

C13H14ClN3OS — CID 6453696

IUPAC2-(4-chloro-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one
SMILESCc1cc(-n2c(=O)n3n(c2=S)CCCC3)ccc1Cl
InChIInChI=1S/C13H14ClN3OS/c1-9-8-10(4-5-11(9)14)17-12(18)15-6-2-3-7-16(15)13(17)19/h4-5,8H,2-3,6-7H2,1H3
InChIKeyYNYSUIBRMUNSBU-UHFFFAOYSA-N
MW295.80 g/mol
LogP2.93
Rot. Bonds1

About 2-(4-chloro-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one

2-(4-chloro-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one (PubChem CID 6453696) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one
PubChem CID6453696
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name2-(4-chloro-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one
SMILESCc1cc(-n2c(=O)n3n(c2=S)CCCC3)ccc1Cl
InChIInChI=1S/C13H14ClN3OS/c1-9-8-10(4-5-11(9)14)17-12(18)15-6-2-3-7-16(15)13(17)19/h4-5,8H,2-3,6-7H2,1H3
InChIKeyYNYSUIBRMUNSBU-UHFFFAOYSA-N
XLogP2.93
TPSA31.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one
CID 6453697
2-(4-butylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one
CID 13189630
2-(5-methyl-2-pyridinyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one
CID 147200014
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CID 90775079
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4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62898417
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2-(4-chloro-3-methylphenyl)-4-methyl-1,2-thiazol-3-one;ethane
CID 143601748
3-(3-chloro-4-methylphenyl)-4-methyl-1H-imidazol-2-one
CID 81445596
3-(4-chloro-3-methylphenyl)-6-(4-fluorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3539550
4-(4-chloro-3-methylphenyl)-2-methylpiperazine-1-carbaldehyde
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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one?
The IUPAC name of 2-(4-chloro-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one (CID 6453696) is 2-(4-chloro-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one.
What is the SMILES notation for 2-(4-chloro-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one?
The canonical SMILES for 2-(4-chloro-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one is Cc1cc(-n2c(=O)n3n(c2=S)CCCC3)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one?
The InChIKey is YNYSUIBRMUNSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-9-8-10(4-5-11(9)14)17-12(18)15-6-2-3-7-16(15)13(17)19/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 2-(4-chloro-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one?
2-(4-chloro-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one has a molecular weight of 295.80 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one is sourced from PubChem (CID 6453696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).