[4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanone

C25H24FN5O — CID 53196908

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccn4c(-c5ccc(F)cc5)nnc4c3)CC2)c1C
InChIInChI=1S/C25H24FN5O/c1-17-4-3-5-22(18(17)2)29-12-14-30(15-13-29)25(32)20-10-11-31-23(16-20)27-28-24(31)19-6-8-21(26)9-7-19/h3-11,16H,12-15H2,1-2H3
InChIKeyDHISLHIIPYDIJN-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.11
Rot. Bonds3

About [4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanone

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanone (PubChem CID 53196908) has the molecular formula C25H24FN5O and a molecular weight of 429.50 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanone
PubChem CID53196908
Molecular FormulaC25H24FN5O
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccn4c(-c5ccc(F)cc5)nnc4c3)CC2)c1C
InChIInChI=1S/C25H24FN5O/c1-17-4-3-5-22(18(17)2)29-12-14-30(15-13-29)25(32)20-10-11-31-23(16-20)27-28-24(31)19-6-8-21(26)9-7-19/h3-11,16H,12-15H2,1-2H3
InChIKeyDHISLHIIPYDIJN-UHFFFAOYSA-N
XLogP4.11
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,3-dimethylphenyl)piperazin-1-yl]-([1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone
CID 146045172
(4-bromophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1221745
(2-amino-4-pyridinyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 110854415
[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 53196873
(3-amino-4-methylphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28723517
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 55487253
(3,5-dichlorophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 26881725
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 17471283
(4-aminophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28722555
7-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 166379127
(3-fluorophenyl)-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methanone
CID 122175954
5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 110693026

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanone (CID 53196908) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanone is Cc1cccc(N2CCN(C(=O)c3ccn4c(-c5ccc(F)cc5)nnc4c3)CC2)c1C.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanone?
The InChIKey is DHISLHIIPYDIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O/c1-17-4-3-5-22(18(17)2)29-12-14-30(15-13-29)25(32)20-10-11-31-23(16-20)27-28-24(31)19-6-8-21(26)9-7-19/h3-11,16H,12-15H2,1-2H3.
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanone has a molecular weight of 429.50 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanone is sourced from PubChem (CID 53196908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).