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

C25H32ClN5O3 — CID 18507190

IUPAC2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1-hydroxypropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
SMILESCCc1nn(C(O)CCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1
InChIInChI=1S/C25H32ClN5O3/c1-2-23-27-31(25(33)30(23)17-18-34-22-9-4-3-5-10-22)24(32)11-12-28-13-15-29(16-14-28)21-8-6-7-20(26)19-21/h3-10,19,24,32H,2,11-18H2,1H3
InChIKeyKJDNAPBNOFEPDX-UHFFFAOYSA-N
MW486.02 g/mol
LogP3.04
Rot. Bonds10

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

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1-hydroxypropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one (PubChem CID 18507190) has the molecular formula C25H32ClN5O3 and a molecular weight of 486.02 g/mol. Its IUPAC name is 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1-hydroxypropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1-hydroxypropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
PubChem CID18507190
Molecular FormulaC25H32ClN5O3
Molecular Weight486.02 g/mol
Exact Mass485.22
IUPAC Name2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1-hydroxypropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
SMILESCCc1nn(C(O)CCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1
InChIInChI=1S/C25H32ClN5O3/c1-2-23-27-31(25(33)30(23)17-18-34-22-9-4-3-5-10-22)24(32)11-12-28-13-15-29(16-14-28)21-8-6-7-20(26)19-21/h3-10,19,24,32H,2,11-18H2,1H3
InChIKeyKJDNAPBNOFEPDX-UHFFFAOYSA-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 ≤ 500486.02
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1-hydroxypropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1-hydroxypropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one (CID 18507190) is 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1-hydroxypropyl]-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-hydroxypropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1-hydroxypropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one is CCc1nn(C(O)CCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1.
What is the InChIKey of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1-hydroxypropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is KJDNAPBNOFEPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O3/c1-2-23-27-31(25(33)30(23)17-18-34-22-9-4-3-5-10-22)24(32)11-12-28-13-15-29(16-14-28)21-8-6-7-20(26)19-21/h3-10,19,24,32H,2,11-18H2,1H3.
What are the key properties of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1-hydroxypropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one?
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1-hydroxypropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 486.02 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]-1-hydroxypropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 18507190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).