2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperidin-1-yl)ethanone

C22H24N4OS — CID 39581526

IUPAC2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperidin-1-yl)ethanone
SMILESCc1ccc(-n2cnnc2SCC(=O)N2CCC(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H24N4OS/c1-17-7-9-20(10-8-17)26-16-23-24-22(26)28-15-21(27)25-13-11-19(12-14-25)18-5-3-2-4-6-18/h2-10,16,19H,11-15H2,1H3
InChIKeyMZBHJAGRYKVQML-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.07
Rot. Bonds5

About 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperidin-1-yl)ethanone

2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperidin-1-yl)ethanone (PubChem CID 39581526) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperidin-1-yl)ethanone
PubChem CID39581526
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperidin-1-yl)ethanone
SMILESCc1ccc(-n2cnnc2SCC(=O)N2CCC(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H24N4OS/c1-17-7-9-20(10-8-17)26-16-23-24-22(26)28-15-21(27)25-13-11-19(12-14-25)18-5-3-2-4-6-18/h2-10,16,19H,11-15H2,1H3
InChIKeyMZBHJAGRYKVQML-UHFFFAOYSA-N
XLogP4.07
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenylmorpholin-4-yl)ethanone
CID 134040128
1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide
CID 8787459
1-(4-phenylpiperazin-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819769
2-(4-chlorophenoxy)-1-[4-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 55888170
(3S)-N-cyclohexyl-1-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide
CID 95348909
N-(cyclopropylmethyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34832601
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2660030
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55839993
1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112812752
ethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 27902875
N-(1,1-diphenylethyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 56522677
cis-(1S,3R)-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120675054

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperidin-1-yl)ethanone (CID 39581526) is 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperidin-1-yl)ethanone is Cc1ccc(-n2cnnc2SCC(=O)N2CCC(c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperidin-1-yl)ethanone?
The InChIKey is MZBHJAGRYKVQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-17-7-9-20(10-8-17)26-16-23-24-22(26)28-15-21(27)25-13-11-19(12-14-25)18-5-3-2-4-6-18/h2-10,16,19H,11-15H2,1H3.
What are the key properties of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperidin-1-yl)ethanone?
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperidin-1-yl)ethanone has a molecular weight of 392.53 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperidin-1-yl)ethanone is sourced from PubChem (CID 39581526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).