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

C16H21N3OS — CID 13189630

IUPAC2-(4-butylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one
SMILESCCCCc1ccc(-n2c(=O)n3n(c2=S)CCCC3)cc1
InChIInChI=1S/C16H21N3OS/c1-2-3-6-13-7-9-14(10-8-13)19-15(20)17-11-4-5-12-18(17)16(19)21/h7-10H,2-6,11-12H2,1H3
InChIKeyBKXBDTKKKMJPCZ-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.31
Rot. Bonds4

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

2-(4-butylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one (PubChem CID 13189630) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-(4-butylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one.

Molecular Properties

Compound Name2-(4-butylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one
PubChem CID13189630
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-(4-butylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one
SMILESCCCCc1ccc(-n2c(=O)n3n(c2=S)CCCC3)cc1
InChIInChI=1S/C16H21N3OS/c1-2-3-6-13-7-9-14(10-8-13)19-15(20)17-11-4-5-12-18(17)16(19)21/h7-10H,2-6,11-12H2,1H3
InChIKeyBKXBDTKKKMJPCZ-UHFFFAOYSA-N
XLogP3.31
TPSA31.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one?
The IUPAC name of 2-(4-butylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one (CID 13189630) is 2-(4-butylphenyl)-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-butylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one?
The canonical SMILES for 2-(4-butylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one is CCCCc1ccc(-n2c(=O)n3n(c2=S)CCCC3)cc1.
What is the InChIKey of 2-(4-butylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one?
The InChIKey is BKXBDTKKKMJPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-2-3-6-13-7-9-14(10-8-13)19-15(20)17-11-4-5-12-18(17)16(19)21/h7-10H,2-6,11-12H2,1H3.
What are the key properties of 2-(4-butylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one?
2-(4-butylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one has a molecular weight of 303.43 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one is sourced from PubChem (CID 13189630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).