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Nefazodone

C25H32ClN5O2 — CID 4449

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
SMILESCCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1
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
InChIKeyVRBKIVRKKCLPHA-UHFFFAOYSA-N
MW470.02 g/mol
LogP3.55
Rot. Bonds10

About Nefazodone

Nefazodone (PubChem CID 4449) has the molecular formula C25H32ClN5O2 and a molecular weight of 470.02 g/mol. Its IUPAC name is 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound NameNefazodone
PubChem CID4449
Molecular FormulaC25H32ClN5O2
Molecular Weight470.02 g/mol
Exact Mass469.22
IUPAC Name2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
SMILESCCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1
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
InChIKeyVRBKIVRKKCLPHA-UHFFFAOYSA-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 ≤ 500470.02
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-methoxyphenyl)-5-methyl-2-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3705004
Hydroxynefazodone
CID 11755137
p-Hydroxynefazodone
CID 10435492
4-(4-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3254622
4-(3-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3763859
4-(2-Fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one
CID 3849116
2-[3-[4-(2-Chlorophenyl)piperazin-1-yl]propyl]-6-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]pyridazin-3-one
CID 15549369
5-Methyl-2-(2-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-one
CID 3380665
4-(4-chlorophenyl)-5-methyl-2-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3749647

Frequently Asked Questions

What is the IUPAC name of Nefazodone?
The IUPAC name of Nefazodone (CID 4449) is 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for Nefazodone?
The canonical SMILES for Nefazodone is CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1.
What is the InChIKey of Nefazodone?
The InChIKey is VRBKIVRKKCLPHA-UHFFFAOYSA-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.
What are the key properties of Nefazodone?
Nefazodone has a molecular weight of 470.02 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 Nefazodone is sourced from PubChem (CID 4449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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