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

C17H21N5O2 — CID 70757451

IUPAC1-(4-methylphenyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one
SMILESCc1ccc(N2CCN(C(=O)CCc3n[nH]c(C)n3)CC2=O)cc1
InChIInChI=1S/C17H21N5O2/c1-12-3-5-14(6-4-12)22-10-9-21(11-17(22)24)16(23)8-7-15-18-13(2)19-20-15/h3-6H,7-11H2,1-2H3,(H,18,19,20)
InChIKeySBIJDEZPLDCFRN-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.23
Rot. Bonds4

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

1-(4-methylphenyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one (PubChem CID 70757451) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one
PubChem CID70757451
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name1-(4-methylphenyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one
SMILESCc1ccc(N2CCN(C(=O)CCc3n[nH]c(C)n3)CC2=O)cc1
InChIInChI=1S/C17H21N5O2/c1-12-3-5-14(6-4-12)22-10-9-21(11-17(22)24)16(23)8-7-15-18-13(2)19-20-15/h3-6H,7-11H2,1-2H3,(H,18,19,20)
InChIKeySBIJDEZPLDCFRN-UHFFFAOYSA-N
XLogP1.23
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one?
The IUPAC name of 1-(4-methylphenyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one (CID 70757451) is 1-(4-methylphenyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one.
What is the SMILES notation for 1-(4-methylphenyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one?
The canonical SMILES for 1-(4-methylphenyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one is Cc1ccc(N2CCN(C(=O)CCc3n[nH]c(C)n3)CC2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one?
The InChIKey is SBIJDEZPLDCFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-12-3-5-14(6-4-12)22-10-9-21(11-17(22)24)16(23)8-7-15-18-13(2)19-20-15/h3-6H,7-11H2,1-2H3,(H,18,19,20).
What are the key properties of 1-(4-methylphenyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one?
1-(4-methylphenyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one has a molecular weight of 327.39 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one is sourced from PubChem (CID 70757451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).