[5-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone

C21H24N6O2 — CID 23110237

IUPAC[5-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2nc(C(=O)N3CCN(C)CC3)nn2-c2ccc(C)cc2)cn1
InChIInChI=1S/C21H24N6O2/c1-15-4-7-17(8-5-15)27-20(16-6-9-18(29-3)22-14-16)23-19(24-27)21(28)26-12-10-25(2)11-13-26/h4-9,14H,10-13H2,1-3H3
InChIKeyVOBLLWVYKHCCCB-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.03
Rot. Bonds4

About [5-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone

[5-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 23110237) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is [5-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID23110237
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name[5-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2nc(C(=O)N3CCN(C)CC3)nn2-c2ccc(C)cc2)cn1
InChIInChI=1S/C21H24N6O2/c1-15-4-7-17(8-5-15)27-20(16-6-9-18(29-3)22-14-16)23-19(24-27)21(28)26-12-10-25(2)11-13-26/h4-9,14H,10-13H2,1-3H3
InChIKeyVOBLLWVYKHCCCB-UHFFFAOYSA-N
XLogP2.03
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone 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 [5-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 23110237) is [5-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone is COc1ccc(-c2nc(C(=O)N3CCN(C)CC3)nn2-c2ccc(C)cc2)cn1.
What is the InChIKey of [5-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is VOBLLWVYKHCCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-15-4-7-17(8-5-15)27-20(16-6-9-18(29-3)22-14-16)23-19(24-27)21(28)26-12-10-25(2)11-13-26/h4-9,14H,10-13H2,1-3H3.
What are the key properties of [5-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
[5-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 392.46 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 23110237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).