2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone

C19H26N4O3S — CID 3181060

IUPAC2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)N3CCCC(C)C3)n2C)cc1OC
InChIInChI=1S/C19H26N4O3S/c1-13-6-5-9-23(11-13)17(24)12-27-19-21-20-18(22(19)2)14-7-8-15(25-3)16(10-14)26-4/h7-8,10,13H,5-6,9,11-12H2,1-4H3
InChIKeyOSLOYWJHVVMQCN-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.85
Rot. Bonds6

About 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone

2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 3181060) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID3181060
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)N3CCCC(C)C3)n2C)cc1OC
InChIInChI=1S/C19H26N4O3S/c1-13-6-5-9-23(11-13)17(24)12-27-19-21-20-18(22(19)2)14-7-8-15(25-3)16(10-14)26-4/h7-8,10,13H,5-6,9,11-12H2,1-4H3
InChIKeyOSLOYWJHVVMQCN-UHFFFAOYSA-N
XLogP2.85
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7555816
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7421158
1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1155017
2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 7435470
2-(3,4-dimethoxyphenyl)sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 92646215
N-[4-[4-methyl-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 1139827
N-[4-[4-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 1139824
2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7116643
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 857600
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 2685290
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 7690618
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 55029412

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone (CID 3181060) is 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone is COc1ccc(-c2nnc(SCC(=O)N3CCCC(C)C3)n2C)cc1OC.
What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is OSLOYWJHVVMQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-13-6-5-9-23(11-13)17(24)12-27-19-21-20-18(22(19)2)14-7-8-15(25-3)16(10-14)26-4/h7-8,10,13H,5-6,9,11-12H2,1-4H3.
What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 390.51 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 3181060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).