methyl 5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]furan-2-carboxylate

C18H14N4O3S — CID 6620126

IUPACmethyl 5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ccc3nnc(-c4ccccc4)n3n2)o1
InChIInChI=1S/C18H14N4O3S/c1-24-18(23)14-8-7-13(25-14)11-26-16-10-9-15-19-20-17(22(15)21-16)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyLEXZLWRUNKRDDR-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.46
Rot. Bonds5

About methyl 5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 6620126) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is methyl 5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID6620126
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Namemethyl 5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ccc3nnc(-c4ccccc4)n3n2)o1
InChIInChI=1S/C18H14N4O3S/c1-24-18(23)14-8-7-13(25-14)11-26-16-10-9-15-19-20-17(22(15)21-16)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyLEXZLWRUNKRDDR-UHFFFAOYSA-N
XLogP3.46
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]furan-2-carboxylate (CID 6620126) is methyl 5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2ccc3nnc(-c4ccccc4)n3n2)o1.
What is the InChIKey of methyl 5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is LEXZLWRUNKRDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S/c1-24-18(23)14-8-7-13(25-14)11-26-16-10-9-15-19-20-17(22(15)21-16)12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of methyl 5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 366.40 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 6620126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).