4-[2-[(6-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-yl)amino]ethyl]phenol

C14H16N5O+ — CID 73167568

IUPAC4-[2-[(6-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-yl)amino]ethyl]phenol
SMILESCc1cc(NCCc2ccc(O)cc2)c2n[nH]c[n+]2n1
InChIInChI=1S/C14H15N5O/c1-10-8-13(14-17-16-9-19(14)18-10)15-7-6-11-2-4-12(20)5-3-11/h2-5,8-9H,6-7H2,1H3,(H2,15,18,20)/p+1
InChIKeyWMVBJQOGCIQFHG-UHFFFAOYSA-O
MW270.32 g/mol
LogP1.21
Rot. Bonds4

About 4-[2-[(6-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-yl)amino]ethyl]phenol

4-[2-[(6-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-yl)amino]ethyl]phenol (PubChem CID 73167568) has the molecular formula C14H16N5O+ and a molecular weight of 270.32 g/mol. Its IUPAC name is 4-[2-[(6-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-yl)amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[(6-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-yl)amino]ethyl]phenol
PubChem CID73167568
Molecular FormulaC14H16N5O+
Molecular Weight270.32 g/mol
Exact Mass270.13
IUPAC Name4-[2-[(6-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-yl)amino]ethyl]phenol
SMILESCc1cc(NCCc2ccc(O)cc2)c2n[nH]c[n+]2n1
InChIInChI=1S/C14H15N5O/c1-10-8-13(14-17-16-9-19(14)18-10)15-7-6-11-2-4-12(20)5-3-11/h2-5,8-9H,6-7H2,1H3,(H2,15,18,20)/p+1
InChIKeyWMVBJQOGCIQFHG-UHFFFAOYSA-O
XLogP1.21
TPSA77.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-[2-[(6-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-yl)amino]ethyl]phenol?
The IUPAC name of 4-[2-[(6-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-yl)amino]ethyl]phenol (CID 73167568) is 4-[2-[(6-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-yl)amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[(6-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-yl)amino]ethyl]phenol?
The canonical SMILES for 4-[2-[(6-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-yl)amino]ethyl]phenol is Cc1cc(NCCc2ccc(O)cc2)c2n[nH]c[n+]2n1.
What is the InChIKey of 4-[2-[(6-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-yl)amino]ethyl]phenol?
The InChIKey is WMVBJQOGCIQFHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15N5O/c1-10-8-13(14-17-16-9-19(14)18-10)15-7-6-11-2-4-12(20)5-3-11/h2-5,8-9H,6-7H2,1H3,(H2,15,18,20)/p+1.
What are the key properties of 4-[2-[(6-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-yl)amino]ethyl]phenol?
4-[2-[(6-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-yl)amino]ethyl]phenol has a molecular weight of 270.32 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-yl)amino]ethyl]phenol is sourced from PubChem (CID 73167568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).