4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one

C26H31N5O2 — CID 110088307

IUPAC4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
SMILESCc1nc(C)n(CC(C)C(=O)N2CCN(C)C(=O)C2Cc2cccc(-c3ccccc3)c2)n1
InChIInChI=1S/C26H31N5O2/c1-18(17-31-20(3)27-19(2)28-31)25(32)30-14-13-29(4)26(33)24(30)16-21-9-8-12-23(15-21)22-10-6-5-7-11-22/h5-12,15,18,24H,13-14,16-17H2,1-4H3
InChIKeyKGCCNNKZXMAGJT-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.11
Rot. Bonds6

About 4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one

4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one (PubChem CID 110088307) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
PubChem CID110088307
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
SMILESCc1nc(C)n(CC(C)C(=O)N2CCN(C)C(=O)C2Cc2cccc(-c3ccccc3)c2)n1
InChIInChI=1S/C26H31N5O2/c1-18(17-31-20(3)27-19(2)28-31)25(32)30-14-13-29(4)26(33)24(30)16-21-9-8-12-23(15-21)22-10-6-5-7-11-22/h5-12,15,18,24H,13-14,16-17H2,1-4H3
InChIKeyKGCCNNKZXMAGJT-UHFFFAOYSA-N
XLogP3.11
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one (CID 110088307) is 4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one is Cc1nc(C)n(CC(C)C(=O)N2CCN(C)C(=O)C2Cc2cccc(-c3ccccc3)c2)n1.
What is the InChIKey of 4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one?
The InChIKey is KGCCNNKZXMAGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-18(17-31-20(3)27-19(2)28-31)25(32)30-14-13-29(4)26(33)24(30)16-21-9-8-12-23(15-21)22-10-6-5-7-11-22/h5-12,15,18,24H,13-14,16-17H2,1-4H3.
What are the key properties of 4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one?
4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one has a molecular weight of 445.57 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 110088307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).