4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-(2-methylsulfanyloxyethyl)-1,2,4-triazol-3-one

C22H27N5O3S — CID 143249504

IUPAC4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-(2-methylsulfanyloxyethyl)-1,2,4-triazol-3-one
SMILESCOc1ccc(N2CCN(c3ccc(-n4cnn(CCOSC)c4=O)cc3)CC2)cc1
InChIInChI=1S/C22H27N5O3S/c1-29-21-9-7-19(8-10-21)25-13-11-24(12-14-25)18-3-5-20(6-4-18)26-17-23-27(22(26)28)15-16-30-31-2/h3-10,17H,11-16H2,1-2H3
InChIKeyJDVVVZLHXOKOON-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.66
Rot. Bonds8

About 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-(2-methylsulfanyloxyethyl)-1,2,4-triazol-3-one

4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-(2-methylsulfanyloxyethyl)-1,2,4-triazol-3-one (PubChem CID 143249504) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-(2-methylsulfanyloxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-(2-methylsulfanyloxyethyl)-1,2,4-triazol-3-one
PubChem CID143249504
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-(2-methylsulfanyloxyethyl)-1,2,4-triazol-3-one
SMILESCOc1ccc(N2CCN(c3ccc(-n4cnn(CCOSC)c4=O)cc3)CC2)cc1
InChIInChI=1S/C22H27N5O3S/c1-29-21-9-7-19(8-10-21)25-13-11-24(12-14-25)18-3-5-20(6-4-18)26-17-23-27(22(26)28)15-16-30-31-2/h3-10,17H,11-16H2,1-2H3
InChIKeyJDVVVZLHXOKOON-UHFFFAOYSA-N
XLogP2.66
TPSA64.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-3-amino-2-methylpropyl]-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 70156462
[(2S,3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] methanesulfonate
CID 57318552
2-(3-azidobutan-2-yl)-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 142647831
6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 18129465
4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one
CID 58732894
1-(4-methoxyphenyl)-4-[4-(3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine
CID 12877034
3-ethyl-4-hydroxy-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]imidazol-2-one
CID 54561697
4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one
CID 137407513
4-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-one
CID 101148539
2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl methanesulfonate
CID 59175813
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidin-2-one;hydrochloride
CID 118727900
4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 15035599

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-(2-methylsulfanyloxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-(2-methylsulfanyloxyethyl)-1,2,4-triazol-3-one (CID 143249504) is 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-(2-methylsulfanyloxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-(2-methylsulfanyloxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-(2-methylsulfanyloxyethyl)-1,2,4-triazol-3-one is COc1ccc(N2CCN(c3ccc(-n4cnn(CCOSC)c4=O)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-(2-methylsulfanyloxyethyl)-1,2,4-triazol-3-one?
The InChIKey is JDVVVZLHXOKOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-29-21-9-7-19(8-10-21)25-13-11-24(12-14-25)18-3-5-20(6-4-18)26-17-23-27(22(26)28)15-16-30-31-2/h3-10,17H,11-16H2,1-2H3.
What are the key properties of 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-(2-methylsulfanyloxyethyl)-1,2,4-triazol-3-one?
4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-(2-methylsulfanyloxyethyl)-1,2,4-triazol-3-one has a molecular weight of 441.56 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-(2-methylsulfanyloxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 143249504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).