4-[3-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol

C16H13N7O — CID 171038126

IUPAC4-[3-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol
SMILESOc1ccc(-c2cnc3nnc(NCc4ccncc4)n3n2)cc1
InChIInChI=1S/C16H13N7O/c24-13-3-1-12(2-4-13)14-10-19-16-21-20-15(23(16)22-14)18-9-11-5-7-17-8-6-11/h1-8,10,24H,9H2,(H,18,20)
InChIKeyPEIIWFGIDIVOKR-UHFFFAOYSA-N
MW319.33 g/mol
LogP1.90
Rot. Bonds4

About 4-[3-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol

4-[3-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol (PubChem CID 171038126) has the molecular formula C16H13N7O and a molecular weight of 319.33 g/mol. Its IUPAC name is 4-[3-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol.

Molecular Properties

Compound Name4-[3-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol
PubChem CID171038126
Molecular FormulaC16H13N7O
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Name4-[3-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol
SMILESOc1ccc(-c2cnc3nnc(NCc4ccncc4)n3n2)cc1
InChIInChI=1S/C16H13N7O/c24-13-3-1-12(2-4-13)14-10-19-16-21-20-15(23(16)22-14)18-9-11-5-7-17-8-6-11/h1-8,10,24H,9H2,(H,18,20)
InChIKeyPEIIWFGIDIVOKR-UHFFFAOYSA-N
XLogP1.90
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol?
The IUPAC name of 4-[3-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol (CID 171038126) is 4-[3-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol.
What is the SMILES notation for 4-[3-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol?
The canonical SMILES for 4-[3-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol is Oc1ccc(-c2cnc3nnc(NCc4ccncc4)n3n2)cc1.
What is the InChIKey of 4-[3-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol?
The InChIKey is PEIIWFGIDIVOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7O/c24-13-3-1-12(2-4-13)14-10-19-16-21-20-15(23(16)22-14)18-9-11-5-7-17-8-6-11/h1-8,10,24H,9H2,(H,18,20).
What are the key properties of 4-[3-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol?
4-[3-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol has a molecular weight of 319.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol is sourced from PubChem (CID 171038126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).