7-benzyl-5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one

C18H18N6O2S — CID 70683360

IUPAC7-benzyl-5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCCn1c(Cn2nc(Cc3ccccc3)c3onc(C)c3c2=O)n[nH]c1=S
InChIInChI=1S/C18H18N6O2S/c1-3-23-14(19-20-18(23)27)10-24-17(25)15-11(2)22-26-16(15)13(21-24)9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,20,27)
InChIKeyXXBLGSVNTHIXLC-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.61
Rot. Bonds5

About 7-benzyl-5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one

7-benzyl-5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 70683360) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 7-benzyl-5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name7-benzyl-5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID70683360
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name7-benzyl-5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCCn1c(Cn2nc(Cc3ccccc3)c3onc(C)c3c2=O)n[nH]c1=S
InChIInChI=1S/C18H18N6O2S/c1-3-23-14(19-20-18(23)27)10-24-17(25)15-11(2)22-26-16(15)13(21-24)9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,20,27)
InChIKeyXXBLGSVNTHIXLC-UHFFFAOYSA-N
XLogP2.61
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 7-benzyl-5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 7-benzyl-5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 70683360) is 7-benzyl-5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 7-benzyl-5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 7-benzyl-5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one is CCn1c(Cn2nc(Cc3ccccc3)c3onc(C)c3c2=O)n[nH]c1=S.
What is the InChIKey of 7-benzyl-5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is XXBLGSVNTHIXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-3-23-14(19-20-18(23)27)10-24-17(25)15-11(2)22-26-16(15)13(21-24)9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,20,27).
What are the key properties of 7-benzyl-5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
7-benzyl-5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 382.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 70683360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).