2-[2-[(4-phenylquinazolin-2-yl)amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C22H18N6O — CID 47069004

IUPAC2-[2-[(4-phenylquinazolin-2-yl)amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCNc2nc(-c3ccccc3)c3ccccc3n2)nc2ccccn12
InChIInChI=1S/C22H18N6O/c29-22-27-14-7-6-12-19(27)26-28(22)15-13-23-21-24-18-11-5-4-10-17(18)20(25-21)16-8-2-1-3-9-16/h1-12,14H,13,15H2,(H,23,24,25)
InChIKeyINENMUQPVVRKIE-UHFFFAOYSA-N
MW382.43 g/mol
LogP3.22
Rot. Bonds5

About 2-[2-[(4-phenylquinazolin-2-yl)amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-[(4-phenylquinazolin-2-yl)amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 47069004) has the molecular formula C22H18N6O and a molecular weight of 382.43 g/mol. Its IUPAC name is 2-[2-[(4-phenylquinazolin-2-yl)amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-[(4-phenylquinazolin-2-yl)amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID47069004
Molecular FormulaC22H18N6O
Molecular Weight382.43 g/mol
Exact Mass382.15
IUPAC Name2-[2-[(4-phenylquinazolin-2-yl)amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCNc2nc(-c3ccccc3)c3ccccc3n2)nc2ccccn12
InChIInChI=1S/C22H18N6O/c29-22-27-14-7-6-12-19(27)26-28(22)15-13-23-21-24-18-11-5-4-10-17(18)20(25-21)16-8-2-1-3-9-16/h1-12,14H,13,15H2,(H,23,24,25)
InChIKeyINENMUQPVVRKIE-UHFFFAOYSA-N
XLogP3.22
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-phenylquinazolin-2-yl)amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-[(4-phenylquinazolin-2-yl)amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 47069004) is 2-[2-[(4-phenylquinazolin-2-yl)amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-[(4-phenylquinazolin-2-yl)amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-[(4-phenylquinazolin-2-yl)amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CCNc2nc(-c3ccccc3)c3ccccc3n2)nc2ccccn12.
What is the InChIKey of 2-[2-[(4-phenylquinazolin-2-yl)amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is INENMUQPVVRKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O/c29-22-27-14-7-6-12-19(27)26-28(22)15-13-23-21-24-18-11-5-4-10-17(18)20(25-21)16-8-2-1-3-9-16/h1-12,14H,13,15H2,(H,23,24,25).
What are the key properties of 2-[2-[(4-phenylquinazolin-2-yl)amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-[(4-phenylquinazolin-2-yl)amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 382.43 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-phenylquinazolin-2-yl)amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 47069004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).