2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

C24H31N5O2S — CID 24606194

IUPAC2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESCOc1cc(CCC2CCN(Cn3nc(-c4cccnc4)n(C)c3=S)CC2)cc(OC)c1
InChIInChI=1S/C24H31N5O2S/c1-27-23(20-5-4-10-25-16-20)26-29(24(27)32)17-28-11-8-18(9-12-28)6-7-19-13-21(30-2)15-22(14-19)31-3/h4-5,10,13-16,18H,6-9,11-12,17H2,1-3H3
InChIKeyLJQRVAAXSXXFKW-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.33
Rot. Bonds8

About 2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 24606194) has the molecular formula C24H31N5O2S and a molecular weight of 453.61 g/mol. Its IUPAC name is 2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
PubChem CID24606194
Molecular FormulaC24H31N5O2S
Molecular Weight453.61 g/mol
Exact Mass453.22
IUPAC Name2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESCOc1cc(CCC2CCN(Cn3nc(-c4cccnc4)n(C)c3=S)CC2)cc(OC)c1
InChIInChI=1S/C24H31N5O2S/c1-27-23(20-5-4-10-25-16-20)26-29(24(27)32)17-28-11-8-18(9-12-28)6-7-19-13-21(30-2)15-22(14-19)31-3/h4-5,10,13-16,18H,6-9,11-12,17H2,1-3H3
InChIKeyLJQRVAAXSXXFKW-UHFFFAOYSA-N
XLogP4.33
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 24606194) is 2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is COc1cc(CCC2CCN(Cn3nc(-c4cccnc4)n(C)c3=S)CC2)cc(OC)c1.
What is the InChIKey of 2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The InChIKey is LJQRVAAXSXXFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2S/c1-27-23(20-5-4-10-25-16-20)26-29(24(27)32)17-28-11-8-18(9-12-28)6-7-19-13-21(30-2)15-22(14-19)31-3/h4-5,10,13-16,18H,6-9,11-12,17H2,1-3H3.
What are the key properties of 2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 453.61 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 24606194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).