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

C21H24N4O2S — CID 91809890

IUPAC4-[(4-methylphenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(Cn2c(C3CCN(C(=O)c4sccc4C)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C21H24N4O2S/c1-14-3-5-16(6-4-14)13-25-19(22-23-21(25)27)17-7-10-24(11-8-17)20(26)18-15(2)9-12-28-18/h3-6,9,12,17H,7-8,10-11,13H2,1-2H3,(H,23,27)
InChIKeyLMJAHEQINFGEJI-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.32
Rot. Bonds4

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

4-[(4-methylphenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 91809890) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID91809890
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name4-[(4-methylphenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(Cn2c(C3CCN(C(=O)c4sccc4C)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C21H24N4O2S/c1-14-3-5-16(6-4-14)13-25-19(22-23-21(25)27)17-7-10-24(11-8-17)20(26)18-15(2)9-12-28-18/h3-6,9,12,17H,7-8,10-11,13H2,1-2H3,(H,23,27)
InChIKeyLMJAHEQINFGEJI-UHFFFAOYSA-N
XLogP3.32
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-methylphenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 91809890) is 4-[(4-methylphenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-methylphenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is Cc1ccc(Cn2c(C3CCN(C(=O)c4sccc4C)CC3)n[nH]c2=O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is LMJAHEQINFGEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-14-3-5-16(6-4-14)13-25-19(22-23-21(25)27)17-7-10-24(11-8-17)20(26)18-15(2)9-12-28-18/h3-6,9,12,17H,7-8,10-11,13H2,1-2H3,(H,23,27).
What are the key properties of 4-[(4-methylphenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-[(4-methylphenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 396.52 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91809890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).