1-(4-benzylpiperidin-1-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C25H30N4OS — CID 46674789

IUPAC1-(4-benzylpiperidin-1-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1cccc(-n2c(C)nnc2SC(C)C(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C25H30N4OS/c1-18-8-7-11-23(16-18)29-20(3)26-27-25(29)31-19(2)24(30)28-14-12-22(13-15-28)17-21-9-5-4-6-10-21/h4-11,16,19,22H,12-15,17H2,1-3H3
InChIKeyZSRDIRFTXDUQMV-UHFFFAOYSA-N
MW434.61 g/mol
LogP4.85
Rot. Bonds6

About 1-(4-benzylpiperidin-1-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

1-(4-benzylpiperidin-1-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 46674789) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID46674789
Molecular FormulaC25H30N4OS
Molecular Weight434.61 g/mol
Exact Mass434.21
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1cccc(-n2c(C)nnc2SC(C)C(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C25H30N4OS/c1-18-8-7-11-23(16-18)29-20(3)26-27-25(29)31-19(2)24(30)28-14-12-22(13-15-28)17-21-9-5-4-6-10-21/h4-11,16,19,22H,12-15,17H2,1-3H3
InChIKeyZSRDIRFTXDUQMV-UHFFFAOYSA-N
XLogP4.85
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(2S)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7257184
1-(4-benzylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 51073687
(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one
CID 2575053
(2R)-N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 37060851
(2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8937767
(2S)-1-(4-benzylpiperidin-1-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8959865
(2R)-1-(4-benzylpiperidin-1-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one
CID 27047728
(2R)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 40719534
(2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
CID 8735182
(2S)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7257131
(2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41189534
3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 8889954

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 46674789) is 1-(4-benzylpiperidin-1-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is Cc1cccc(-n2c(C)nnc2SC(C)C(=O)N2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is ZSRDIRFTXDUQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4OS/c1-18-8-7-11-23(16-18)29-20(3)26-27-25(29)31-19(2)24(30)28-14-12-22(13-15-28)17-21-9-5-4-6-10-21/h4-11,16,19,22H,12-15,17H2,1-3H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
1-(4-benzylpiperidin-1-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 434.61 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 46674789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).