1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C21H23N5O2S — CID 30405484

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3ncn(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C21H23N5O2S/c1-28-19-9-7-17(8-10-19)24-11-13-25(14-12-24)20(27)15-29-21-22-16-26(23-21)18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3
InChIKeyKMMLDLJHMOWJKM-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.72
Rot. Bonds6

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

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 30405484) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID30405484
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3ncn(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C21H23N5O2S/c1-28-19-9-7-17(8-10-19)24-11-13-25(14-12-24)20(27)15-29-21-22-16-26(23-21)18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3
InChIKeyKMMLDLJHMOWJKM-UHFFFAOYSA-N
XLogP2.72
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2952889
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 40684880
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 7753218
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-quinoxalin-2-ylsulfanylethanone
CID 25491118
1-(4-methoxyphenyl)-4-[4-(3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine
CID 12877034
2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 27443435
2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 78775432
2-(3-benzylquinoxalin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46357691
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2943015
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 55756147
(3R)-3-(4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-pyrrol-1-ylpropan-1-one
CID 92709117
2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 42753835

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 30405484) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is COc1ccc(N2CCN(C(=O)CSc3ncn(-c4ccccc4)n3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is KMMLDLJHMOWJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-28-19-9-7-17(8-10-19)24-11-13-25(14-12-24)20(27)15-29-21-22-16-26(23-21)18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 409.52 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 30405484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).