4-[3-[(2-methoxyphenyl)methyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine

C19H28N4OS — CID 72860996

IUPAC4-[3-[(2-methoxyphenyl)methyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine
SMILESCOc1ccccc1Cc1nc(CCSC)n(C2CCN(C)CC2)n1
InChIInChI=1S/C19H28N4OS/c1-22-11-8-16(9-12-22)23-19(10-13-25-3)20-18(21-23)14-15-6-4-5-7-17(15)24-2/h4-7,16H,8-14H2,1-3H3
InChIKeyJKFUWLCBYGJTIS-UHFFFAOYSA-N
MW360.53 g/mol
LogP3.05
Rot. Bonds7

About 4-[3-[(2-methoxyphenyl)methyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine

4-[3-[(2-methoxyphenyl)methyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine (PubChem CID 72860996) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 4-[3-[(2-methoxyphenyl)methyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[3-[(2-methoxyphenyl)methyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine
PubChem CID72860996
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name4-[3-[(2-methoxyphenyl)methyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine
SMILESCOc1ccccc1Cc1nc(CCSC)n(C2CCN(C)CC2)n1
InChIInChI=1S/C19H28N4OS/c1-22-11-8-16(9-12-22)23-19(10-13-25-3)20-18(21-23)14-15-6-4-5-7-17(15)24-2/h4-7,16H,8-14H2,1-3H3
InChIKeyJKFUWLCBYGJTIS-UHFFFAOYSA-N
XLogP3.05
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-[(2-methoxyphenyl)methyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine with MolForge

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Related Compounds

4-[2-cyclohexyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butanoic acid
CID 74235920
2-[5-[(2-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethanamine
CID 96662808
N-[[2-(1-methylpiperidin-4-yl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]methyl]acetamide
CID 86285872
4-[3-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-1-yl]-1-methylpiperidine
CID 150117849
2-[(2-methoxyphenyl)methyl]-6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 82567587
2-[5-[[cyclopentyl(methyl)amino]methyl]-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]ethanol
CID 131914025
4-[(2-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250600
N-[2-(2-methoxyphenyl)ethyl]-1-methylpiperidin-4-amine
CID 113218952
trans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol
CID 163312979
2-[3-[(2-methoxyphenyl)methyl]-5-[1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-1-yl]ethanol
CID 164692775
4-chloro-6-cyclopropyl-2-[(2-methoxyphenyl)methyl]pyrimidine
CID 63355445
4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154911988

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methoxyphenyl)methyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine?
The IUPAC name of 4-[3-[(2-methoxyphenyl)methyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine (CID 72860996) is 4-[3-[(2-methoxyphenyl)methyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine.
What is the SMILES notation for 4-[3-[(2-methoxyphenyl)methyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine?
The canonical SMILES for 4-[3-[(2-methoxyphenyl)methyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine is COc1ccccc1Cc1nc(CCSC)n(C2CCN(C)CC2)n1.
What is the InChIKey of 4-[3-[(2-methoxyphenyl)methyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine?
The InChIKey is JKFUWLCBYGJTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-22-11-8-16(9-12-22)23-19(10-13-25-3)20-18(21-23)14-15-6-4-5-7-17(15)24-2/h4-7,16H,8-14H2,1-3H3.
What are the key properties of 4-[3-[(2-methoxyphenyl)methyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine?
4-[3-[(2-methoxyphenyl)methyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine has a molecular weight of 360.53 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methoxyphenyl)methyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine is sourced from PubChem (CID 72860996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).