N-[6-(1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-ylsulfanyl)imidazo[1,2-b]pyridazin-1-ium-2-yl]cyclopropanecarboxamide

C16H15N7OS+2 — CID 127021017

IUPACN-[6-(1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-ylsulfanyl)imidazo[1,2-b]pyridazin-1-ium-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cn2nc(Sc3n[nH]c4cccc[n+]34)ccc2[nH+]1)C1CC1
InChIInChI=1S/C16H13N7OS/c24-15(10-4-5-10)18-11-9-23-12(17-11)6-7-14(21-23)25-16-20-19-13-3-1-2-8-22(13)16/h1-3,6-10H,4-5H2,(H,18,24)/p+2
InChIKeyALNWINGRKKGNMD-UHFFFAOYSA-P
MW353.41 g/mol
LogP1.11
Rot. Bonds4

About N-[6-(1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-ylsulfanyl)imidazo[1,2-b]pyridazin-1-ium-2-yl]cyclopropanecarboxamide

N-[6-(1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-ylsulfanyl)imidazo[1,2-b]pyridazin-1-ium-2-yl]cyclopropanecarboxamide (PubChem CID 127021017) has the molecular formula C16H15N7OS+2 and a molecular weight of 353.41 g/mol. Its IUPAC name is N-[6-(1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-ylsulfanyl)imidazo[1,2-b]pyridazin-1-ium-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-(1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-ylsulfanyl)imidazo[1,2-b]pyridazin-1-ium-2-yl]cyclopropanecarboxamide
PubChem CID127021017
Molecular FormulaC16H15N7OS+2
Molecular Weight353.41 g/mol
Exact Mass353.10
IUPAC NameN-[6-(1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-ylsulfanyl)imidazo[1,2-b]pyridazin-1-ium-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cn2nc(Sc3n[nH]c4cccc[n+]34)ccc2[nH+]1)C1CC1
InChIInChI=1S/C16H13N7OS/c24-15(10-4-5-10)18-11-9-23-12(17-11)6-7-14(21-23)25-16-20-19-13-3-1-2-8-22(13)16/h1-3,6-10H,4-5H2,(H,18,24)/p+2
InChIKeyALNWINGRKKGNMD-UHFFFAOYSA-P
XLogP1.11
TPSA93.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-ylsulfanyl)imidazo[1,2-b]pyridazin-1-ium-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-(1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-ylsulfanyl)imidazo[1,2-b]pyridazin-1-ium-2-yl]cyclopropanecarboxamide (CID 127021017) is N-[6-(1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-ylsulfanyl)imidazo[1,2-b]pyridazin-1-ium-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-(1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-ylsulfanyl)imidazo[1,2-b]pyridazin-1-ium-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-(1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-ylsulfanyl)imidazo[1,2-b]pyridazin-1-ium-2-yl]cyclopropanecarboxamide is O=C(Nc1cn2nc(Sc3n[nH]c4cccc[n+]34)ccc2[nH+]1)C1CC1.
What is the InChIKey of N-[6-(1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-ylsulfanyl)imidazo[1,2-b]pyridazin-1-ium-2-yl]cyclopropanecarboxamide?
The InChIKey is ALNWINGRKKGNMD-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H13N7OS/c24-15(10-4-5-10)18-11-9-23-12(17-11)6-7-14(21-23)25-16-20-19-13-3-1-2-8-22(13)16/h1-3,6-10H,4-5H2,(H,18,24)/p+2.
What are the key properties of N-[6-(1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-ylsulfanyl)imidazo[1,2-b]pyridazin-1-ium-2-yl]cyclopropanecarboxamide?
N-[6-(1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-ylsulfanyl)imidazo[1,2-b]pyridazin-1-ium-2-yl]cyclopropanecarboxamide has a molecular weight of 353.41 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-ylsulfanyl)imidazo[1,2-b]pyridazin-1-ium-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 127021017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).