4-(2-methylphenyl)-3-[[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one

C23H26N4O2S — CID 91628731

IUPAC4-(2-methylphenyl)-3-[[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCSc1ccccc1C(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2C)CC1
InChIInChI=1S/C23H26N4O2S/c1-16-7-3-5-9-19(16)27-21(24-25-23(27)29)15-17-11-13-26(14-12-17)22(28)18-8-4-6-10-20(18)30-2/h3-10,17H,11-15H2,1-2H3,(H,25,29)
InChIKeyQWNIDJIOUBMTAS-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.69
Rot. Bonds5

About 4-(2-methylphenyl)-3-[[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one

4-(2-methylphenyl)-3-[[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 91628731) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 4-(2-methylphenyl)-3-[[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-methylphenyl)-3-[[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID91628731
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name4-(2-methylphenyl)-3-[[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCSc1ccccc1C(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2C)CC1
InChIInChI=1S/C23H26N4O2S/c1-16-7-3-5-9-19(16)27-21(24-25-23(27)29)15-17-11-13-26(14-12-17)22(28)18-8-4-6-10-20(18)30-2/h3-10,17H,11-15H2,1-2H3,(H,25,29)
InChIKeyQWNIDJIOUBMTAS-UHFFFAOYSA-N
XLogP3.69
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-3-[[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-methylphenyl)-3-[[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (CID 91628731) is 4-(2-methylphenyl)-3-[[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-methylphenyl)-3-[[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-methylphenyl)-3-[[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is CSc1ccccc1C(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2C)CC1.
What is the InChIKey of 4-(2-methylphenyl)-3-[[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is QWNIDJIOUBMTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-16-7-3-5-9-19(16)27-21(24-25-23(27)29)15-17-11-13-26(14-12-17)22(28)18-8-4-6-10-20(18)30-2/h3-10,17H,11-15H2,1-2H3,(H,25,29).
What are the key properties of 4-(2-methylphenyl)-3-[[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
4-(2-methylphenyl)-3-[[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 422.55 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-3-[[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91628731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).