(2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C23H27N5OS — CID 7895495

IUPAC(2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC[C@H](Sc1nnc(-c2ccccc2)n1C)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H27N5OS/c1-18(30-23-25-24-21(26(23)2)20-11-7-4-8-12-20)22(29)28-15-13-27(14-16-28)17-19-9-5-3-6-10-19/h3-12,18H,13-17H2,1-2H3/t18-/m0/s1
InChIKeyRUQSNCZUTXQJJL-SFHVURJKSA-N
MW421.57 g/mol
LogP3.31
Rot. Bonds6

About (2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

(2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 7895495) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID7895495
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name(2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC[C@H](Sc1nnc(-c2ccccc2)n1C)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H27N5OS/c1-18(30-23-25-24-21(26(23)2)20-11-7-4-8-12-20)22(29)28-15-13-27(14-16-28)17-19-9-5-3-6-10-19/h3-12,18H,13-17H2,1-2H3/t18-/m0/s1
InChIKeyRUQSNCZUTXQJJL-SFHVURJKSA-N
XLogP3.31
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one
CID 24523159
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 29324302
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 29324299
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 9484439
1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16518805
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)propan-1-one
CID 24647637
(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 41118113
(2S)-1-(4-benzylpiperazin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 29247392
2-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 46660911
1-(4-benzylpiperazin-1-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 33016901
(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 40591269
1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 16542346

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 7895495) is (2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is C[C@H](Sc1nnc(-c2ccccc2)n1C)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is RUQSNCZUTXQJJL-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-18(30-23-25-24-21(26(23)2)20-11-7-4-8-12-20)22(29)28-15-13-27(14-16-28)17-19-9-5-3-6-10-19/h3-12,18H,13-17H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
(2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 421.57 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 7895495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).