2-(2-methoxy-4-prop-2-ynylsulfanylphenyl)-1H-imidazo[4,5-d]pyridazine

C15H12N4OS — CID 88690648

IUPAC2-(2-methoxy-4-prop-2-ynylsulfanylphenyl)-1H-imidazo[4,5-d]pyridazine
SMILESC#CCSc1ccc(-c2nc3cnncc3[nH]2)c(OC)c1
InChIInChI=1S/C15H12N4OS/c1-3-6-21-10-4-5-11(14(7-10)20-2)15-18-12-8-16-17-9-13(12)19-15/h1,4-5,7-9H,6H2,2H3,(H,18,19)
InChIKeyICXBBIYMHNXEDB-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.75
Rot. Bonds4

About 2-(2-methoxy-4-prop-2-ynylsulfanylphenyl)-1H-imidazo[4,5-d]pyridazine

2-(2-methoxy-4-prop-2-ynylsulfanylphenyl)-1H-imidazo[4,5-d]pyridazine (PubChem CID 88690648) has the molecular formula C15H12N4OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-(2-methoxy-4-prop-2-ynylsulfanylphenyl)-1H-imidazo[4,5-d]pyridazine.

Molecular Properties

Compound Name2-(2-methoxy-4-prop-2-ynylsulfanylphenyl)-1H-imidazo[4,5-d]pyridazine
PubChem CID88690648
Molecular FormulaC15H12N4OS
Molecular Weight296.36 g/mol
Exact Mass296.07
IUPAC Name2-(2-methoxy-4-prop-2-ynylsulfanylphenyl)-1H-imidazo[4,5-d]pyridazine
SMILESC#CCSc1ccc(-c2nc3cnncc3[nH]2)c(OC)c1
InChIInChI=1S/C15H12N4OS/c1-3-6-21-10-4-5-11(14(7-10)20-2)15-18-12-8-16-17-9-13(12)19-15/h1,4-5,7-9H,6H2,2H3,(H,18,19)
InChIKeyICXBBIYMHNXEDB-UHFFFAOYSA-N
XLogP2.75
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-prop-2-ynylsulfanylphenyl)-1H-imidazo[4,5-d]pyridazine?
The IUPAC name of 2-(2-methoxy-4-prop-2-ynylsulfanylphenyl)-1H-imidazo[4,5-d]pyridazine (CID 88690648) is 2-(2-methoxy-4-prop-2-ynylsulfanylphenyl)-1H-imidazo[4,5-d]pyridazine.
What is the SMILES notation for 2-(2-methoxy-4-prop-2-ynylsulfanylphenyl)-1H-imidazo[4,5-d]pyridazine?
The canonical SMILES for 2-(2-methoxy-4-prop-2-ynylsulfanylphenyl)-1H-imidazo[4,5-d]pyridazine is C#CCSc1ccc(-c2nc3cnncc3[nH]2)c(OC)c1.
What is the InChIKey of 2-(2-methoxy-4-prop-2-ynylsulfanylphenyl)-1H-imidazo[4,5-d]pyridazine?
The InChIKey is ICXBBIYMHNXEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4OS/c1-3-6-21-10-4-5-11(14(7-10)20-2)15-18-12-8-16-17-9-13(12)19-15/h1,4-5,7-9H,6H2,2H3,(H,18,19).
What are the key properties of 2-(2-methoxy-4-prop-2-ynylsulfanylphenyl)-1H-imidazo[4,5-d]pyridazine?
2-(2-methoxy-4-prop-2-ynylsulfanylphenyl)-1H-imidazo[4,5-d]pyridazine has a molecular weight of 296.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-prop-2-ynylsulfanylphenyl)-1H-imidazo[4,5-d]pyridazine is sourced from PubChem (CID 88690648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).