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

C25H32ClN5O3 — CID 45359044

IUPAC2-[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
SMILES[2H]c1c([2H])c([2H])c(OCCn2c(C(C)O)nn(CCCN3CCN(c4cccc(Cl)c4)CC3)c2=O)c([2H])c1[2H]
InChIInChI=1S/C25H32ClN5O3/c1-20(32)24-27-31(25(33)30(24)17-18-34-23-9-3-2-4-10-23)12-6-11-28-13-15-29(16-14-28)22-8-5-7-21(26)19-22/h2-5,7-10,19-20,32H,6,11-18H2,1H3/i2D,3D,4D,9D,10D
InChIKeyVKGQYGXMUUBRBD-DDBPTTCKSA-N
MW491.05 g/mol
LogP3.04
Rot. Bonds10

About 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

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 (PubChem CID 45359044) has the molecular formula C25H32ClN5O3 and a molecular weight of 491.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID45359044
Molecular FormulaC25H32ClN5O3
Molecular Weight491.05 g/mol
Exact Mass490.25
IUPAC Name2-[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
SMILES[2H]c1c([2H])c([2H])c(OCCn2c(C(C)O)nn(CCCN3CCN(c4cccc(Cl)c4)CC3)c2=O)c([2H])c1[2H]
InChIInChI=1S/C25H32ClN5O3/c1-20(32)24-27-31(25(33)30(24)17-18-34-23-9-3-2-4-10-23)12-6-11-28-13-15-29(16-14-28)22-8-5-7-21(26)19-22/h2-5,7-10,19-20,32H,6,11-18H2,1H3/i2D,3D,4D,9D,10D
InChIKeyVKGQYGXMUUBRBD-DDBPTTCKSA-N
XLogP3.04
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.05
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-ethyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazol-3-one
CID 13369917
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;methanol
CID 19795514
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
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]-[1,2,4]triazolo[4,3-a]pyridin-3-one chloride
CID 45114117
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]-4-methylphthalazin-1-one
CID 110183574
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 39357220
1-(3-chlorophenyl)-4-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperazine
CID 13038826
2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-4,5-diethyl-1,2,4-triazol-3-one
CID 154699787
7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]chromen-2-one
CID 14014437

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(OCCn2c(C(C)O)nn(CCCN3CCN(c4cccc(Cl)c4)CC3)c2=O)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is VKGQYGXMUUBRBD-DDBPTTCKSA-N. The full InChI is InChI=1S/C25H32ClN5O3/c1-20(32)24-27-31(25(33)30(24)17-18-34-23-9-3-2-4-10-23)12-6-11-28-13-15-29(16-14-28)22-8-5-7-21(26)19-22/h2-5,7-10,19-20,32H,6,11-18H2,1H3/i2D,3D,4D,9D,10D.
What are the key properties of 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?
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 has a molecular weight of 491.05 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45359044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).