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

C23H26N4O2 — CID 91890550

IUPAC4-[(4-methylphenyl)methyl]-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(Cn2c(C3CCN(C(=O)Cc4ccccc4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C23H26N4O2/c1-17-7-9-19(10-8-17)16-27-22(24-25-23(27)29)20-11-13-26(14-12-20)21(28)15-18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3,(H,25,29)
InChIKeyCMHVHUNFCYCHGJ-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.88
Rot. Bonds5

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

4-[(4-methylphenyl)methyl]-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 91890550) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID91890550
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name4-[(4-methylphenyl)methyl]-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(Cn2c(C3CCN(C(=O)Cc4ccccc4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C23H26N4O2/c1-17-7-9-19(10-8-17)16-27-22(24-25-23(27)29)20-11-13-26(14-12-20)21(28)15-18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3,(H,25,29)
InChIKeyCMHVHUNFCYCHGJ-UHFFFAOYSA-N
XLogP2.88
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-methylphenyl)methyl]-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 91890550) is 4-[(4-methylphenyl)methyl]-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-methylphenyl)methyl]-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is Cc1ccc(Cn2c(C3CCN(C(=O)Cc4ccccc4)CC3)n[nH]c2=O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is CMHVHUNFCYCHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-17-7-9-19(10-8-17)16-27-22(24-25-23(27)29)20-11-13-26(14-12-20)21(28)15-18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3,(H,25,29).
What are the key properties of 4-[(4-methylphenyl)methyl]-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-[(4-methylphenyl)methyl]-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 390.49 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).