2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone

C21H29ClN4OS — CID 126114599

IUPAC2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESCC(C)Cn1c(SCC(=O)N2[C@H](C)CCC[C@H]2C)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN4OS/c1-14(2)12-25-20(17-8-10-18(22)11-9-17)23-24-21(25)28-13-19(27)26-15(3)6-5-7-16(26)4/h8-11,14-16H,5-7,12-13H2,1-4H3/t15-,16-/m1/s1
InChIKeyZEFFRQIXQINJOU-HZPDHXFCSA-N
MW421.01 g/mol
LogP5.14
Rot. Bonds6

About 2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone

2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 126114599) has the molecular formula C21H29ClN4OS and a molecular weight of 421.01 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
PubChem CID126114599
Molecular FormulaC21H29ClN4OS
Molecular Weight421.01 g/mol
Exact Mass420.18
IUPAC Name2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESCC(C)Cn1c(SCC(=O)N2[C@H](C)CCC[C@H]2C)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN4OS/c1-14(2)12-25-20(17-8-10-18(22)11-9-17)23-24-21(25)28-13-19(27)26-15(3)6-5-7-16(26)4/h8-11,14-16H,5-7,12-13H2,1-4H3/t15-,16-/m1/s1
InChIKeyZEFFRQIXQINJOU-HZPDHXFCSA-N
XLogP5.14
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.01
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7170363
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2578138
2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 126115263
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 11907929
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3877381
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 74674049
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 16505696
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3214388
2-[(4-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3181206
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3623539
2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7582608
1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3149050

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone (CID 126114599) is 2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone is CC(C)Cn1c(SCC(=O)N2[C@H](C)CCC[C@H]2C)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The InChIKey is ZEFFRQIXQINJOU-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H29ClN4OS/c1-14(2)12-25-20(17-8-10-18(22)11-9-17)23-24-21(25)28-13-19(27)26-15(3)6-5-7-16(26)4/h8-11,14-16H,5-7,12-13H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 421.01 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 126114599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).