4-[2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetyl]piperazin-2-one

C17H21N5O3 — CID 70731335

IUPAC4-[2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetyl]piperazin-2-one
SMILESCc1nn(CC(=O)N2CCNC(=O)C2)c(=O)n1CCc1ccccc1
InChIInChI=1S/C17H21N5O3/c1-13-19-22(12-16(24)20-10-8-18-15(23)11-20)17(25)21(13)9-7-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3,(H,18,23)
InChIKeyYCFRDQRTEFHVCZ-UHFFFAOYSA-N
MW343.39 g/mol
LogP-0.45
Rot. Bonds5

About 4-[2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetyl]piperazin-2-one

4-[2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetyl]piperazin-2-one (PubChem CID 70731335) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 4-[2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetyl]piperazin-2-one
PubChem CID70731335
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name4-[2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetyl]piperazin-2-one
SMILESCc1nn(CC(=O)N2CCNC(=O)C2)c(=O)n1CCc1ccccc1
InChIInChI=1S/C17H21N5O3/c1-13-19-22(12-16(24)20-10-8-18-15(23)11-20)17(25)21(13)9-7-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3,(H,18,23)
InChIKeyYCFRDQRTEFHVCZ-UHFFFAOYSA-N
XLogP-0.45
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetyl]piperazin-2-one?
The IUPAC name of 4-[2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetyl]piperazin-2-one (CID 70731335) is 4-[2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetyl]piperazin-2-one.
What is the SMILES notation for 4-[2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetyl]piperazin-2-one?
The canonical SMILES for 4-[2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetyl]piperazin-2-one is Cc1nn(CC(=O)N2CCNC(=O)C2)c(=O)n1CCc1ccccc1.
What is the InChIKey of 4-[2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetyl]piperazin-2-one?
The InChIKey is YCFRDQRTEFHVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-13-19-22(12-16(24)20-10-8-18-15(23)11-20)17(25)21(13)9-7-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3,(H,18,23).
What are the key properties of 4-[2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetyl]piperazin-2-one?
4-[2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetyl]piperazin-2-one has a molecular weight of 343.39 g/mol, XLogP of -0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetyl]piperazin-2-one is sourced from PubChem (CID 70731335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).