2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one

C25H32ClN5O3 — CID 10435492

IUPAC2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
SMILESCCc1nn(CCCN2CCN(c3ccc(O)c(Cl)c3)CC2)c(=O)n1CCOc1ccccc1
InChIInChI=1S/C25H32ClN5O3/c1-2-24-27-31(25(33)30(24)17-18-34-21-7-4-3-5-8-21)12-6-11-28-13-15-29(16-14-28)20-9-10-23(32)22(26)19-20/h3-5,7-10,19,32H,2,6,11-18H2,1H3
InChIKeyXGIODORTBODPTQ-UHFFFAOYSA-N
MW486.02 g/mol
LogP3.26
Rot. Bonds10

About 2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one

2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one (PubChem CID 10435492) has the molecular formula C25H32ClN5O3 and a molecular weight of 486.02 g/mol. Its IUPAC name is 2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
PubChem CID10435492
Molecular FormulaC25H32ClN5O3
Molecular Weight486.02 g/mol
Exact Mass485.22
IUPAC Name2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
SMILESCCc1nn(CCCN2CCN(c3ccc(O)c(Cl)c3)CC2)c(=O)n1CCOc1ccccc1
InChIInChI=1S/C25H32ClN5O3/c1-2-24-27-31(25(33)30(24)17-18-34-21-7-4-3-5-8-21)12-6-11-28-13-15-29(16-14-28)20-9-10-23(32)22(26)19-20/h3-5,7-10,19,32H,2,6,11-18H2,1H3
InChIKeyXGIODORTBODPTQ-UHFFFAOYSA-N
XLogP3.26
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.02
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Nefazodone
CID 4449
Nefazodone Hydrochloride
CID 54911
Hydroxynefazodone
CID 11755137
4-Hydroxytrazodone
CID 46781917
4-(4-chlorophenyl)-5-methyl-2-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3749647
2-[3-[4-(3-Chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-4,5-diethyl-1,2,4-triazol-3-one
CID 154699787
2-[3-[4-(3-Chlorophenyl)piperazin-1-yl]-1-hydroxypropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
CID 18507190
2-[3-[4-(3-Chlorophenyl)-2-hydroxypiperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
CID 129628939
4-(3-Chlorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one
CID 3738655
N-(3-chloro-4-methoxyphenyl)-2-(8-morpholino-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2(3H)-yl)acetamide
CID 49663356
Hydroxynefazodone, (R)-
CID 9806767
Hydroxynefazodone, (S)-
CID 9848250

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one (CID 10435492) is 2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one is CCc1nn(CCCN2CCN(c3ccc(O)c(Cl)c3)CC2)c(=O)n1CCOc1ccccc1.
What is the InChIKey of 2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is XGIODORTBODPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O3/c1-2-24-27-31(25(33)30(24)17-18-34-21-7-4-3-5-8-21)12-6-11-28-13-15-29(16-14-28)20-9-10-23(32)22(26)19-20/h3-5,7-10,19,32H,2,6,11-18H2,1H3.
What are the key properties of 2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one?
2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 486.02 g/mol, XLogP of 3.26, 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-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 10435492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).