3-methyl-6-[(4-piperidin-1-ylphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazine

C22H23N5 — CID 110170302

IUPAC3-methyl-6-[(4-piperidin-1-ylphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazine
SMILESCc1nnc2c3ccccc3c(Cc3ccc(N4CCCCC4)cc3)nn12
InChIInChI=1S/C22H23N5/c1-16-23-24-22-20-8-4-3-7-19(20)21(25-27(16)22)15-17-9-11-18(12-10-17)26-13-5-2-6-14-26/h3-4,7-12H,2,5-6,13-15H2,1H3
InChIKeyVPENMCJCTWLJSO-UHFFFAOYSA-N
MW357.46 g/mol
LogP4.17
Rot. Bonds3

About 3-methyl-6-[(4-piperidin-1-ylphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazine

3-methyl-6-[(4-piperidin-1-ylphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazine (PubChem CID 110170302) has the molecular formula C22H23N5 and a molecular weight of 357.46 g/mol. Its IUPAC name is 3-methyl-6-[(4-piperidin-1-ylphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazine.

Molecular Properties

Compound Name3-methyl-6-[(4-piperidin-1-ylphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazine
PubChem CID110170302
Molecular FormulaC22H23N5
Molecular Weight357.46 g/mol
Exact Mass357.20
IUPAC Name3-methyl-6-[(4-piperidin-1-ylphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazine
SMILESCc1nnc2c3ccccc3c(Cc3ccc(N4CCCCC4)cc3)nn12
InChIInChI=1S/C22H23N5/c1-16-23-24-22-20-8-4-3-7-19(20)21(25-27(16)22)15-17-9-11-18(12-10-17)26-13-5-2-6-14-26/h3-4,7-12H,2,5-6,13-15H2,1H3
InChIKeyVPENMCJCTWLJSO-UHFFFAOYSA-N
XLogP4.17
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

6-(azepan-1-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine
CID 22432879
3,6-dimethyl-[1,2,4]triazolo[3,4-a]phthalazine
CID 13185783
1-piperidin-1-yl-4-(pyridin-4-ylmethyl)phthalazine
CID 20875743
1-[4-[(2-chlorophenyl)methyl]phenyl]pyrrolidine
CID 141287996
3-[(4-pyrrolidin-1-ylphenyl)methyl]benzene-1,2-diamine
CID 141165490
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
5-(cyclohexylmethyl)-8-[(4-methylphenyl)methyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane
CID 153391752
2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 43766097
4-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]benzoic acid
CID 25066931
[4-methyl-5-[(4-pyrrolidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]methanamine
CID 83970171
1,3,5-trimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazol-4-amine
CID 43768843
1-methyl-3-(4-pyrrolidin-1-ylphenyl)-4H-pyrazolo[5,4-c]isoquinolin-5-one;hydrochloride
CID 135621720

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[(4-piperidin-1-ylphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazine?
The IUPAC name of 3-methyl-6-[(4-piperidin-1-ylphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazine (CID 110170302) is 3-methyl-6-[(4-piperidin-1-ylphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazine.
What is the SMILES notation for 3-methyl-6-[(4-piperidin-1-ylphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazine?
The canonical SMILES for 3-methyl-6-[(4-piperidin-1-ylphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazine is Cc1nnc2c3ccccc3c(Cc3ccc(N4CCCCC4)cc3)nn12.
What is the InChIKey of 3-methyl-6-[(4-piperidin-1-ylphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazine?
The InChIKey is VPENMCJCTWLJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5/c1-16-23-24-22-20-8-4-3-7-19(20)21(25-27(16)22)15-17-9-11-18(12-10-17)26-13-5-2-6-14-26/h3-4,7-12H,2,5-6,13-15H2,1H3.
What are the key properties of 3-methyl-6-[(4-piperidin-1-ylphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazine?
3-methyl-6-[(4-piperidin-1-ylphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazine has a molecular weight of 357.46 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[(4-piperidin-1-ylphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazine is sourced from PubChem (CID 110170302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).