2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one

C25H32ClN5O2 — CID 71750977

IUPAC2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
SMILES[2H]C([2H])(N1CCN(c2cccc(Cl)c2)CC1)C([2H])([2H])C([2H])([2H])n1nc(CC)n(CCOc2ccccc2)c1=O
InChIInChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3/i7D2,12D2,13D2
InChIKeyVRBKIVRKKCLPHA-JIXMQKHESA-N
MW476.05 g/mol
LogP3.55
Rot. Bonds10

About 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one (PubChem CID 71750977) has the molecular formula C25H32ClN5O2 and a molecular weight of 476.05 g/mol. Its IUPAC name is 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
PubChem CID71750977
Molecular FormulaC25H32ClN5O2
Molecular Weight476.05 g/mol
Exact Mass475.26
IUPAC Name2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
SMILES[2H]C([2H])(N1CCN(c2cccc(Cl)c2)CC1)C([2H])([2H])C([2H])([2H])n1nc(CC)n(CCOc2ccccc2)c1=O
InChIInChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3/i7D2,12D2,13D2
InChIKeyVRBKIVRKKCLPHA-JIXMQKHESA-N
XLogP3.55
TPSA55.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.05
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
CID 25273215
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazol-3-one
CID 13369917
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(4-phenylbutyl)-1,2,4-triazol-3-one
CID 13369924
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
CID 71750093
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(1-hydroxyethyl)-4-[2-(2,3,4,5,6-pentadeuteriophenoxy)ethyl]-1,2,4-triazol-3-one
CID 45359044
1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 2244902
1-benzhydryl-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)-phenylmethyl]piperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-[(3-methylphenyl)methyl]piperazine;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one;2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 161118423
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
4,5-dichloro-2-ethyl-1-(2-phenoxyethyl)imidazole
CID 17272657
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-dideuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride
CID 87655880
phenyl 2-[4-(3-chlorophenyl)piperazin-1-yl]ethanesulfonate
CID 8529702

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one (CID 71750977) is 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one is [2H]C([2H])(N1CCN(c2cccc(Cl)c2)CC1)C([2H])([2H])C([2H])([2H])n1nc(CC)n(CCOc2ccccc2)c1=O.
What is the InChIKey of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is VRBKIVRKKCLPHA-JIXMQKHESA-N. The full InChI is InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3/i7D2,12D2,13D2.
What are the key properties of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one?
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 476.05 g/mol, XLogP of 3.55, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 71750977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).