4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3H-phthalazine-1-carboxamide

C22H16N6O3 — CID 60512013

IUPAC4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3H-phthalazine-1-carboxamide
SMILESO=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H16N6O3/c29-20-17-9-2-1-8-16(17)19(24-25-20)21(30)23-15-7-5-6-14(12-15)13-28-22(31)27-11-4-3-10-18(27)26-28/h1-12H,13H2,(H,23,30)(H,25,29)
InChIKeyWLQOGRUDVUARPS-UHFFFAOYSA-N
MW412.41 g/mol
LogP2.03
Rot. Bonds4

About 4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3H-phthalazine-1-carboxamide

4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3H-phthalazine-1-carboxamide (PubChem CID 60512013) has the molecular formula C22H16N6O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is 4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3H-phthalazine-1-carboxamide
PubChem CID60512013
Molecular FormulaC22H16N6O3
Molecular Weight412.41 g/mol
Exact Mass412.13
IUPAC Name4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3H-phthalazine-1-carboxamide
SMILESO=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H16N6O3/c29-20-17-9-2-1-8-16(17)19(24-25-20)21(30)23-15-7-5-6-14(12-15)13-28-22(31)27-11-4-3-10-18(27)26-28/h1-12H,13H2,(H,23,30)(H,25,29)
InChIKeyWLQOGRUDVUARPS-UHFFFAOYSA-N
XLogP2.03
TPSA114.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3H-phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3H-phthalazine-1-carboxamide (CID 60512013) is 4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3H-phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3H-phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3H-phthalazine-1-carboxamide is O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3H-phthalazine-1-carboxamide?
The InChIKey is WLQOGRUDVUARPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O3/c29-20-17-9-2-1-8-16(17)19(24-25-20)21(30)23-15-7-5-6-14(12-15)13-28-22(31)27-11-4-3-10-18(27)26-28/h1-12H,13H2,(H,23,30)(H,25,29).
What are the key properties of 4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3H-phthalazine-1-carboxamide?
4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3H-phthalazine-1-carboxamide has a molecular weight of 412.41 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 60512013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).