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

C21H23N5O — CID 56891187

IUPAC1-(3,5-dimethylphenyl)-4-[(1-phenyltriazol-4-yl)methyl]piperazin-2-one
SMILESCc1cc(C)cc(N2CCN(Cc3cn(-c4ccccc4)nn3)CC2=O)c1
InChIInChI=1S/C21H23N5O/c1-16-10-17(2)12-20(11-16)25-9-8-24(15-21(25)27)13-18-14-26(23-22-18)19-6-4-3-5-7-19/h3-7,10-12,14H,8-9,13,15H2,1-2H3
InChIKeyICOJWCUYKFYQNE-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.73
Rot. Bonds4

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

1-(3,5-dimethylphenyl)-4-[(1-phenyltriazol-4-yl)methyl]piperazin-2-one (PubChem CID 56891187) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-4-[(1-phenyltriazol-4-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-4-[(1-phenyltriazol-4-yl)methyl]piperazin-2-one
PubChem CID56891187
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name1-(3,5-dimethylphenyl)-4-[(1-phenyltriazol-4-yl)methyl]piperazin-2-one
SMILESCc1cc(C)cc(N2CCN(Cc3cn(-c4ccccc4)nn3)CC2=O)c1
InChIInChI=1S/C21H23N5O/c1-16-10-17(2)12-20(11-16)25-9-8-24(15-21(25)27)13-18-14-26(23-22-18)19-6-4-3-5-7-19/h3-7,10-12,14H,8-9,13,15H2,1-2H3
InChIKeyICOJWCUYKFYQNE-UHFFFAOYSA-N
XLogP2.73
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-4-[(1-phenyltriazol-4-yl)methyl]piperazin-2-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-4-[(1-phenyltriazol-4-yl)methyl]piperazin-2-one (CID 56891187) is 1-(3,5-dimethylphenyl)-4-[(1-phenyltriazol-4-yl)methyl]piperazin-2-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-4-[(1-phenyltriazol-4-yl)methyl]piperazin-2-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-4-[(1-phenyltriazol-4-yl)methyl]piperazin-2-one is Cc1cc(C)cc(N2CCN(Cc3cn(-c4ccccc4)nn3)CC2=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-4-[(1-phenyltriazol-4-yl)methyl]piperazin-2-one?
The InChIKey is ICOJWCUYKFYQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-16-10-17(2)12-20(11-16)25-9-8-24(15-21(25)27)13-18-14-26(23-22-18)19-6-4-3-5-7-19/h3-7,10-12,14H,8-9,13,15H2,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)-4-[(1-phenyltriazol-4-yl)methyl]piperazin-2-one?
1-(3,5-dimethylphenyl)-4-[(1-phenyltriazol-4-yl)methyl]piperazin-2-one has a molecular weight of 361.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-4-[(1-phenyltriazol-4-yl)methyl]piperazin-2-one is sourced from PubChem (CID 56891187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).