[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-(2,2,4-trimethylpiperazin-1-yl)methanone

C15H27N7O — CID 167862413

IUPAC[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-(2,2,4-trimethylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)N2CCN(c3nncn3C)CC2)C(C)(C)C1
InChIInChI=1S/C15H27N7O/c1-15(2)11-18(3)5-10-22(15)14(23)21-8-6-20(7-9-21)13-17-16-12-19(13)4/h12H,5-11H2,1-4H3
InChIKeyWPQYQCKNAZBHTE-UHFFFAOYSA-N
MW321.43 g/mol
LogP0.08
Rot. Bonds1

About [4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-(2,2,4-trimethylpiperazin-1-yl)methanone

[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-(2,2,4-trimethylpiperazin-1-yl)methanone (PubChem CID 167862413) has the molecular formula C15H27N7O and a molecular weight of 321.43 g/mol. Its IUPAC name is [4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-(2,2,4-trimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-(2,2,4-trimethylpiperazin-1-yl)methanone
PubChem CID167862413
Molecular FormulaC15H27N7O
Molecular Weight321.43 g/mol
Exact Mass321.23
IUPAC Name[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-(2,2,4-trimethylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)N2CCN(c3nncn3C)CC2)C(C)(C)C1
InChIInChI=1S/C15H27N7O/c1-15(2)11-18(3)5-10-22(15)14(23)21-8-6-20(7-9-21)13-17-16-12-19(13)4/h12H,5-11H2,1-4H3
InChIKeyWPQYQCKNAZBHTE-UHFFFAOYSA-N
XLogP0.08
TPSA60.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-(2,2,4-trimethylpiperazin-1-yl)methanone?
The IUPAC name of [4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-(2,2,4-trimethylpiperazin-1-yl)methanone (CID 167862413) is [4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-(2,2,4-trimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-(2,2,4-trimethylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-(2,2,4-trimethylpiperazin-1-yl)methanone is CN1CCN(C(=O)N2CCN(c3nncn3C)CC2)C(C)(C)C1.
What is the InChIKey of [4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-(2,2,4-trimethylpiperazin-1-yl)methanone?
The InChIKey is WPQYQCKNAZBHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N7O/c1-15(2)11-18(3)5-10-22(15)14(23)21-8-6-20(7-9-21)13-17-16-12-19(13)4/h12H,5-11H2,1-4H3.
What are the key properties of [4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-(2,2,4-trimethylpiperazin-1-yl)methanone?
[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-(2,2,4-trimethylpiperazin-1-yl)methanone has a molecular weight of 321.43 g/mol, XLogP of 0.08, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-(2,2,4-trimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 167862413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).