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

C19H25N5O2 — CID 70762139

IUPAC1-[(3,5-dimethylphenyl)methyl]-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one
SMILESCc1cc(C)cc(CN2CCN(C(=O)CCc3n[nH]c(C)n3)CC2=O)c1
InChIInChI=1S/C19H25N5O2/c1-13-8-14(2)10-16(9-13)11-23-6-7-24(12-19(23)26)18(25)5-4-17-20-15(3)21-22-17/h8-10H,4-7,11-12H2,1-3H3,(H,20,21,22)
InChIKeyAENDUEDNSANLHJ-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.53
Rot. Bonds5

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

1-[(3,5-dimethylphenyl)methyl]-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one (PubChem CID 70762139) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)methyl]-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)methyl]-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one
PubChem CID70762139
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name1-[(3,5-dimethylphenyl)methyl]-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one
SMILESCc1cc(C)cc(CN2CCN(C(=O)CCc3n[nH]c(C)n3)CC2=O)c1
InChIInChI=1S/C19H25N5O2/c1-13-8-14(2)10-16(9-13)11-23-6-7-24(12-19(23)26)18(25)5-4-17-20-15(3)21-22-17/h8-10H,4-7,11-12H2,1-3H3,(H,20,21,22)
InChIKeyAENDUEDNSANLHJ-UHFFFAOYSA-N
XLogP1.53
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one?
The IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one (CID 70762139) is 1-[(3,5-dimethylphenyl)methyl]-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)methyl]-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one?
The canonical SMILES for 1-[(3,5-dimethylphenyl)methyl]-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one is Cc1cc(C)cc(CN2CCN(C(=O)CCc3n[nH]c(C)n3)CC2=O)c1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)methyl]-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one?
The InChIKey is AENDUEDNSANLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-13-8-14(2)10-16(9-13)11-23-6-7-24(12-19(23)26)18(25)5-4-17-20-15(3)21-22-17/h8-10H,4-7,11-12H2,1-3H3,(H,20,21,22).
What are the key properties of 1-[(3,5-dimethylphenyl)methyl]-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one?
1-[(3,5-dimethylphenyl)methyl]-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one has a molecular weight of 355.44 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)methyl]-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one is sourced from PubChem (CID 70762139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).