4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenol

C19H17N5O — CID 3071213

IUPAC4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenol
SMILESOc1ccc(-c2nnc3c4ccccc4c(N4CCCC4)nn23)cc1
InChIInChI=1S/C19H17N5O/c25-14-9-7-13(8-10-14)17-20-21-18-15-5-1-2-6-16(15)19(22-24(17)18)23-11-3-4-12-23/h1-2,5-10,25H,3-4,11-12H2
InChIKeyCSBRJIFVETUSBW-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.25
Rot. Bonds2

About 4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenol

4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenol (PubChem CID 3071213) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenol.

Molecular Properties

Compound Name4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenol
PubChem CID3071213
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenol
SMILESOc1ccc(-c2nnc3c4ccccc4c(N4CCCC4)nn23)cc1
InChIInChI=1S/C19H17N5O/c25-14-9-7-13(8-10-14)17-20-21-18-15-5-1-2-6-16(15)19(22-24(17)18)23-11-3-4-12-23/h1-2,5-10,25H,3-4,11-12H2
InChIKeyCSBRJIFVETUSBW-UHFFFAOYSA-N
XLogP3.25
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenol?
The IUPAC name of 4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenol (CID 3071213) is 4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenol.
What is the SMILES notation for 4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenol?
The canonical SMILES for 4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenol is Oc1ccc(-c2nnc3c4ccccc4c(N4CCCC4)nn23)cc1.
What is the InChIKey of 4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenol?
The InChIKey is CSBRJIFVETUSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c25-14-9-7-13(8-10-14)17-20-21-18-15-5-1-2-6-16(15)19(22-24(17)18)23-11-3-4-12-23/h1-2,5-10,25H,3-4,11-12H2.
What are the key properties of 4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenol?
4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenol has a molecular weight of 331.38 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenol is sourced from PubChem (CID 3071213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).