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

C27H36ClN5O — CID 13369924

IUPAC2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(4-phenylbutyl)-1,2,4-triazol-3-one
SMILESCCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCCCc1ccccc1
InChIInChI=1S/C27H36ClN5O/c1-2-26-29-33(27(34)32(26)16-7-6-12-23-10-4-3-5-11-23)17-9-15-30-18-20-31(21-19-30)25-14-8-13-24(28)22-25/h3-5,8,10-11,13-14,22H,2,6-7,9,12,15-21H2,1H3
InChIKeyHWGDHNSCQRKXAK-UHFFFAOYSA-N
MW482.07 g/mol
LogP4.50
Rot. Bonds11

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

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(4-phenylbutyl)-1,2,4-triazol-3-one (PubChem CID 13369924) has the molecular formula C27H36ClN5O and a molecular weight of 482.07 g/mol. Its IUPAC name is 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(4-phenylbutyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(4-phenylbutyl)-1,2,4-triazol-3-one
PubChem CID13369924
Molecular FormulaC27H36ClN5O
Molecular Weight482.07 g/mol
Exact Mass481.26
IUPAC Name2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(4-phenylbutyl)-1,2,4-triazol-3-one
SMILESCCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCCCc1ccccc1
InChIInChI=1S/C27H36ClN5O/c1-2-26-29-33(27(34)32(26)16-7-6-12-23-10-4-3-5-11-23)17-9-15-30-18-20-31(21-19-30)25-14-8-13-24(28)22-25/h3-5,8,10-11,13-14,22H,2,6-7,9,12,15-21H2,1H3
InChIKeyHWGDHNSCQRKXAK-UHFFFAOYSA-N
XLogP4.50
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.07
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-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]-1,1,2,2,3,3-hexadeuteriopropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
CID 71750977
2-[3-[4-(3-chlorophenyl)piperazin-1-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]-[1,2,4]triazolo[4,3-a]pyridin-3-one;methanol
CID 19795514
2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-methyl-6-phenylpyridazin-3-one
CID 70275794
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-yl]propyl]-4-methylphthalazin-1-one
CID 110183574
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
CID 71750093
1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methyl-8-phenyloctan-3-ol
CID 69351262
4-[4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]phenyl]-4-oxobutanoic acid
CID 14423689
5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-methyl-7-phenyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 11754159

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(4-phenylbutyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(4-phenylbutyl)-1,2,4-triazol-3-one (CID 13369924) is 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(4-phenylbutyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(4-phenylbutyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(4-phenylbutyl)-1,2,4-triazol-3-one is CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCCCc1ccccc1.
What is the InChIKey of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(4-phenylbutyl)-1,2,4-triazol-3-one?
The InChIKey is HWGDHNSCQRKXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O/c1-2-26-29-33(27(34)32(26)16-7-6-12-23-10-4-3-5-11-23)17-9-15-30-18-20-31(21-19-30)25-14-8-13-24(28)22-25/h3-5,8,10-11,13-14,22H,2,6-7,9,12,15-21H2,1H3.
What are the key properties of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(4-phenylbutyl)-1,2,4-triazol-3-one?
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(4-phenylbutyl)-1,2,4-triazol-3-one has a molecular weight of 482.07 g/mol, XLogP of 4.50, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(4-phenylbutyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 13369924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).