5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-piperazin-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine

C25H25N5O2 — CID 59589907

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-piperazin-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESc1cc(-c2ccc3c(c2)OCCO3)n2nc(Cc3ccc(N4CCNCC4)cc3)nc2c1
InChIInChI=1S/C25H25N5O2/c1-2-21(19-6-9-22-23(17-19)32-15-14-31-22)30-25(3-1)27-24(28-30)16-18-4-7-20(8-5-18)29-12-10-26-11-13-29/h1-9,17,26H,10-16H2
InChIKeyHAYHEYHANXFTOY-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.17
Rot. Bonds4

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-piperazin-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-piperazin-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 59589907) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-piperazin-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-piperazin-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID59589907
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-piperazin-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESc1cc(-c2ccc3c(c2)OCCO3)n2nc(Cc3ccc(N4CCNCC4)cc3)nc2c1
InChIInChI=1S/C25H25N5O2/c1-2-21(19-6-9-22-23(17-19)32-15-14-31-22)30-25(3-1)27-24(28-30)16-18-4-7-20(8-5-18)29-12-10-26-11-13-29/h1-9,17,26H,10-16H2
InChIKeyHAYHEYHANXFTOY-UHFFFAOYSA-N
XLogP3.17
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Methoxyphenyl)-N-(4-(4-methylpiperazin-1-yl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 44556112
3-[(8,9-Dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)amino]propyl-diethyl-amine
CID 6622924
5-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59186487
N-cyclopentyl-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4973866
2-[(8,9-Dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)amino]ethyl-diethyl-amine
CID 9550178
8,9-dimethoxy-N-(3-methoxypropyl)-2-phenyl[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 16010874
4-(3-(3,4-Dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)morpholine
CID 4906449
N-[2-(3,4-dimethoxyphenyl)ethyl]-8-methyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 16010752
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3797260
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 6619702
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3842722
3-(3,4-Dimethoxyphenyl)-2,5-dimethyl-N-(2-morpholinoethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 4904109

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-piperazin-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-piperazin-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine (CID 59589907) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-piperazin-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-piperazin-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-piperazin-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine is c1cc(-c2ccc3c(c2)OCCO3)n2nc(Cc3ccc(N4CCNCC4)cc3)nc2c1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-piperazin-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is HAYHEYHANXFTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-2-21(19-6-9-22-23(17-19)32-15-14-31-22)30-25(3-1)27-24(28-30)16-18-4-7-20(8-5-18)29-12-10-26-11-13-29/h1-9,17,26H,10-16H2.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-piperazin-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-piperazin-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 427.51 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-piperazin-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 59589907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).