3-[(6-chloropyridazin-3-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

C10H12ClN5OS — CID 104514379

IUPAC3-[(6-chloropyridazin-3-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCc2ccc(Cl)nn2)n[nH]c1=O
InChIInChI=1S/C10H12ClN5OS/c1-6(2)16-9(17)14-15-10(16)18-5-7-3-4-8(11)13-12-7/h3-4,6H,5H2,1-2H3,(H,14,17)
InChIKeyCQPSBWIXZNHMCO-UHFFFAOYSA-N
MW285.76 g/mol
LogP1.89
Rot. Bonds4

About 3-[(6-chloropyridazin-3-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[(6-chloropyridazin-3-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 104514379) has the molecular formula C10H12ClN5OS and a molecular weight of 285.76 g/mol. Its IUPAC name is 3-[(6-chloropyridazin-3-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(6-chloropyridazin-3-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID104514379
Molecular FormulaC10H12ClN5OS
Molecular Weight285.76 g/mol
Exact Mass285.05
IUPAC Name3-[(6-chloropyridazin-3-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCc2ccc(Cl)nn2)n[nH]c1=O
InChIInChI=1S/C10H12ClN5OS/c1-6(2)16-9(17)14-15-10(16)18-5-7-3-4-8(11)13-12-7/h3-4,6H,5H2,1-2H3,(H,14,17)
InChIKeyCQPSBWIXZNHMCO-UHFFFAOYSA-N
XLogP1.89
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloropyridazin-3-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(6-chloropyridazin-3-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 104514379) is 3-[(6-chloropyridazin-3-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(6-chloropyridazin-3-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(6-chloropyridazin-3-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(SCc2ccc(Cl)nn2)n[nH]c1=O.
What is the InChIKey of 3-[(6-chloropyridazin-3-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is CQPSBWIXZNHMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5OS/c1-6(2)16-9(17)14-15-10(16)18-5-7-3-4-8(11)13-12-7/h3-4,6H,5H2,1-2H3,(H,14,17).
What are the key properties of 3-[(6-chloropyridazin-3-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[(6-chloropyridazin-3-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 285.76 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloropyridazin-3-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 104514379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).