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

C18H17N7O4S — CID 70691800

IUPAC5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCCn1c(Cn2nc(Cc3ccc([N+](=O)[O-])cc3)c3onc(C)c3c2=O)n[nH]c1=S
InChIInChI=1S/C18H17N7O4S/c1-3-23-14(19-20-18(23)30)9-24-17(26)15-10(2)22-29-16(15)13(21-24)8-11-4-6-12(7-5-11)25(27)28/h4-7H,3,8-9H2,1-2H3,(H,20,30)
InChIKeyAORKCBGQZSCTGG-UHFFFAOYSA-N
MW427.45 g/mol
LogP2.51
Rot. Bonds6

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

5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 70691800) has the molecular formula C18H17N7O4S and a molecular weight of 427.45 g/mol. Its IUPAC name is 5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID70691800
Molecular FormulaC18H17N7O4S
Molecular Weight427.45 g/mol
Exact Mass427.11
IUPAC Name5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCCn1c(Cn2nc(Cc3ccc([N+](=O)[O-])cc3)c3onc(C)c3c2=O)n[nH]c1=S
InChIInChI=1S/C18H17N7O4S/c1-3-23-14(19-20-18(23)30)9-24-17(26)15-10(2)22-29-16(15)13(21-24)8-11-4-6-12(7-5-11)25(27)28/h4-7H,3,8-9H2,1-2H3,(H,20,30)
InChIKeyAORKCBGQZSCTGG-UHFFFAOYSA-N
XLogP2.51
TPSA137.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 70691800) is 5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one is CCn1c(Cn2nc(Cc3ccc([N+](=O)[O-])cc3)c3onc(C)c3c2=O)n[nH]c1=S.
What is the InChIKey of 5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is AORKCBGQZSCTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O4S/c1-3-23-14(19-20-18(23)30)9-24-17(26)15-10(2)22-29-16(15)13(21-24)8-11-4-6-12(7-5-11)25(27)28/h4-7H,3,8-9H2,1-2H3,(H,20,30).
What are the key properties of 5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 427.45 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 70691800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).