1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone

C14H26N6O — CID 124590115

IUPAC1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone
SMILESCc1nnc(CN(C)CC(=O)N2C[C@@H](C)N[C@@H](C)C2)n1C
InChIInChI=1S/C14H26N6O/c1-10-6-20(7-11(2)15-10)14(21)9-18(4)8-13-17-16-12(3)19(13)5/h10-11,15H,6-9H2,1-5H3/t10-,11+
InChIKeyGGURPWGKHCBULF-PHIMTYICSA-N
MW294.40 g/mol
LogP-0.24
Rot. Bonds4

About 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone

1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone (PubChem CID 124590115) has the molecular formula C14H26N6O and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone
PubChem CID124590115
Molecular FormulaC14H26N6O
Molecular Weight294.40 g/mol
Exact Mass294.22
IUPAC Name1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone
SMILESCc1nnc(CN(C)CC(=O)N2C[C@@H](C)N[C@@H](C)C2)n1C
InChIInChI=1S/C14H26N6O/c1-10-6-20(7-11(2)15-10)14(21)9-18(4)8-13-17-16-12(3)19(13)5/h10-11,15H,6-9H2,1-5H3/t10-,11+
InChIKeyGGURPWGKHCBULF-PHIMTYICSA-N
XLogP-0.24
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone?
The IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone (CID 124590115) is 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone.
What is the SMILES notation for 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone?
The canonical SMILES for 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone is Cc1nnc(CN(C)CC(=O)N2C[C@@H](C)N[C@@H](C)C2)n1C.
What is the InChIKey of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone?
The InChIKey is GGURPWGKHCBULF-PHIMTYICSA-N. The full InChI is InChI=1S/C14H26N6O/c1-10-6-20(7-11(2)15-10)14(21)9-18(4)8-13-17-16-12(3)19(13)5/h10-11,15H,6-9H2,1-5H3/t10-,11+.
What are the key properties of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone?
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone has a molecular weight of 294.40 g/mol, XLogP of -0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone is sourced from PubChem (CID 124590115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).