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

C21H20N6O — CID 3071202

IUPACN-[4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nnc3c4ccccc4c(N4CCCC4)nn23)cc1
InChIInChI=1S/C21H20N6O/c1-14(28)22-16-10-8-15(9-11-16)19-23-24-20-17-6-2-3-7-18(17)21(25-27(19)20)26-12-4-5-13-26/h2-3,6-11H,4-5,12-13H2,1H3,(H,22,28)
InChIKeyWIBMHODPGXACRA-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.50
Rot. Bonds3

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

N-[4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide (PubChem CID 3071202) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is N-[4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide
PubChem CID3071202
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC NameN-[4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nnc3c4ccccc4c(N4CCCC4)nn23)cc1
InChIInChI=1S/C21H20N6O/c1-14(28)22-16-10-8-15(9-11-16)19-23-24-20-17-6-2-3-7-18(17)21(25-27(19)20)26-12-4-5-13-26/h2-3,6-11H,4-5,12-13H2,1H3,(H,22,28)
InChIKeyWIBMHODPGXACRA-UHFFFAOYSA-N
XLogP3.50
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide?
The IUPAC name of N-[4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide (CID 3071202) is N-[4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide is CC(=O)Nc1ccc(-c2nnc3c4ccccc4c(N4CCCC4)nn23)cc1.
What is the InChIKey of N-[4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide?
The InChIKey is WIBMHODPGXACRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-14(28)22-16-10-8-15(9-11-16)19-23-24-20-17-6-2-3-7-18(17)21(25-27(19)20)26-12-4-5-13-26/h2-3,6-11H,4-5,12-13H2,1H3,(H,22,28).
What are the key properties of N-[4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide?
N-[4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide has a molecular weight of 372.43 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide is sourced from PubChem (CID 3071202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).