2-[1,1,2,2,3,3-hexadeuterio-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C19H21Cl2N5O — CID 71315975

IUPAC2-[1,1,2,2,3,3-hexadeuterio-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILES[2H]C([2H])(N1CCN(c2ccc(Cl)c(Cl)c2)CC1)C([2H])([2H])C([2H])([2H])n1nc2ccccn2c1=O
InChIInChI=1S/C19H21Cl2N5O/c20-16-6-5-15(14-17(16)21)24-12-10-23(11-13-24)7-3-9-26-19(27)25-8-2-1-4-18(25)22-26/h1-2,4-6,8,14H,3,7,9-13H2/i3D2,7D2,9D2
InChIKeyBYMWUBUCHMEWPM-ASTNWYHDSA-N
MW412.35 g/mol
LogP3.02
Rot. Bonds5

About 2-[1,1,2,2,3,3-hexadeuterio-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[1,1,2,2,3,3-hexadeuterio-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 71315975) has the molecular formula C19H21Cl2N5O and a molecular weight of 412.35 g/mol. Its IUPAC name is 2-[1,1,2,2,3,3-hexadeuterio-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[1,1,2,2,3,3-hexadeuterio-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID71315975
Molecular FormulaC19H21Cl2N5O
Molecular Weight412.35 g/mol
Exact Mass411.15
IUPAC Name2-[1,1,2,2,3,3-hexadeuterio-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILES[2H]C([2H])(N1CCN(c2ccc(Cl)c(Cl)c2)CC1)C([2H])([2H])C([2H])([2H])n1nc2ccccn2c1=O
InChIInChI=1S/C19H21Cl2N5O/c20-16-6-5-15(14-17(16)21)24-12-10-23(11-13-24)7-3-9-26-19(27)25-8-2-1-4-18(25)22-26/h1-2,4-6,8,14H,3,7,9-13H2/i3D2,7D2,9D2
InChIKeyBYMWUBUCHMEWPM-ASTNWYHDSA-N
XLogP3.02
TPSA45.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1,1,2,2,3,3-hexadeuterio-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Related Compounds

bis(2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,3,3-tetradeuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one);hydrochloride
CID 160735622
2-(3-bromo-1,1,2,2,3,3-hexadeuteriopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;1-(3-chlorophenyl)piperazine;2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 157330489
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-dideuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride
CID 87655880
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one chloride
CID 45114117
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;methanol
CID 19795514
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 17422926
2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one iodide
CID 139051943
2-[3-[4-(3-chlorophenyl)-1-oxidopiperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 46783124
2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 42888788
2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 42950824
2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 11516033
2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 18132995

Frequently Asked Questions

What is the IUPAC name of 2-[1,1,2,2,3,3-hexadeuterio-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[1,1,2,2,3,3-hexadeuterio-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 71315975) is 2-[1,1,2,2,3,3-hexadeuterio-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[1,1,2,2,3,3-hexadeuterio-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[1,1,2,2,3,3-hexadeuterio-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is [2H]C([2H])(N1CCN(c2ccc(Cl)c(Cl)c2)CC1)C([2H])([2H])C([2H])([2H])n1nc2ccccn2c1=O.
What is the InChIKey of 2-[1,1,2,2,3,3-hexadeuterio-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is BYMWUBUCHMEWPM-ASTNWYHDSA-N. The full InChI is InChI=1S/C19H21Cl2N5O/c20-16-6-5-15(14-17(16)21)24-12-10-23(11-13-24)7-3-9-26-19(27)25-8-2-1-4-18(25)22-26/h1-2,4-6,8,14H,3,7,9-13H2/i3D2,7D2,9D2.
What are the key properties of 2-[1,1,2,2,3,3-hexadeuterio-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[1,1,2,2,3,3-hexadeuterio-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 412.35 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,2,2,3,3-hexadeuterio-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 71315975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).