4-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-ethylphthalazin-1-one

C18H21N5O — CID 136559811

IUPAC4-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-ethylphthalazin-1-one
SMILESCCn1nc(-c2nnc3n2CC(C)(C)CC3)c2ccccc2c1=O
InChIInChI=1S/C18H21N5O/c1-4-23-17(24)13-8-6-5-7-12(13)15(21-23)16-20-19-14-9-10-18(2,3)11-22(14)16/h5-8H,4,9-11H2,1-3H3
InChIKeyQFNVEDFEACFMSY-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.65
Rot. Bonds2

About 4-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-ethylphthalazin-1-one

4-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-ethylphthalazin-1-one (PubChem CID 136559811) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-ethylphthalazin-1-one.

Molecular Properties

Compound Name4-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-ethylphthalazin-1-one
PubChem CID136559811
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name4-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-ethylphthalazin-1-one
SMILESCCn1nc(-c2nnc3n2CC(C)(C)CC3)c2ccccc2c1=O
InChIInChI=1S/C18H21N5O/c1-4-23-17(24)13-8-6-5-7-12(13)15(21-23)16-20-19-14-9-10-18(2,3)11-22(14)16/h5-8H,4,9-11H2,1-3H3
InChIKeyQFNVEDFEACFMSY-UHFFFAOYSA-N
XLogP2.65
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-ethylphthalazin-1-one?
The IUPAC name of 4-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-ethylphthalazin-1-one (CID 136559811) is 4-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-ethylphthalazin-1-one.
What is the SMILES notation for 4-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-ethylphthalazin-1-one?
The canonical SMILES for 4-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-ethylphthalazin-1-one is CCn1nc(-c2nnc3n2CC(C)(C)CC3)c2ccccc2c1=O.
What is the InChIKey of 4-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-ethylphthalazin-1-one?
The InChIKey is QFNVEDFEACFMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-4-23-17(24)13-8-6-5-7-12(13)15(21-23)16-20-19-14-9-10-18(2,3)11-22(14)16/h5-8H,4,9-11H2,1-3H3.
What are the key properties of 4-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-ethylphthalazin-1-one?
4-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-ethylphthalazin-1-one has a molecular weight of 323.40 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-ethylphthalazin-1-one is sourced from PubChem (CID 136559811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).