6-(3-propan-2-yloxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C14H14N4O2S — CID 166632733

IUPAC6-(3-propan-2-yloxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC(C)Oc1cccc(Sc2ccc3n[nH]c(=O)n3n2)c1
InChIInChI=1S/C14H14N4O2S/c1-9(2)20-10-4-3-5-11(8-10)21-13-7-6-12-15-16-14(19)18(12)17-13/h3-9H,1-2H3,(H,16,19)
InChIKeyKBWSNTCERLVXPT-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.36
Rot. Bonds4

About 6-(3-propan-2-yloxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-(3-propan-2-yloxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 166632733) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 6-(3-propan-2-yloxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-(3-propan-2-yloxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID166632733
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name6-(3-propan-2-yloxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC(C)Oc1cccc(Sc2ccc3n[nH]c(=O)n3n2)c1
InChIInChI=1S/C14H14N4O2S/c1-9(2)20-10-4-3-5-11(8-10)21-13-7-6-12-15-16-14(19)18(12)17-13/h3-9H,1-2H3,(H,16,19)
InChIKeyKBWSNTCERLVXPT-UHFFFAOYSA-N
XLogP2.36
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-propan-2-yloxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-(3-propan-2-yloxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 166632733) is 6-(3-propan-2-yloxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-(3-propan-2-yloxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-(3-propan-2-yloxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CC(C)Oc1cccc(Sc2ccc3n[nH]c(=O)n3n2)c1.
What is the InChIKey of 6-(3-propan-2-yloxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is KBWSNTCERLVXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-9(2)20-10-4-3-5-11(8-10)21-13-7-6-12-15-16-14(19)18(12)17-13/h3-9H,1-2H3,(H,16,19).
What are the key properties of 6-(3-propan-2-yloxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-(3-propan-2-yloxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 302.36 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-propan-2-yloxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 166632733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).