1-[3,3-dimethyl-2-(1-methylimidazol-2-yl)azetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone

C14H20N6O — CID 138033333

IUPAC1-[3,3-dimethyl-2-(1-methylimidazol-2-yl)azetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
SMILESCc1nc(CC(=O)N2CC(C)(C)C2c2nccn2C)n[nH]1
InChIInChI=1S/C14H20N6O/c1-9-16-10(18-17-9)7-11(21)20-8-14(2,3)12(20)13-15-5-6-19(13)4/h5-6,12H,7-8H2,1-4H3,(H,16,17,18)
InChIKeySKMZAALMAPTPBN-UHFFFAOYSA-N
MW288.36 g/mol
LogP1.00
Rot. Bonds3

About 1-[3,3-dimethyl-2-(1-methylimidazol-2-yl)azetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone

1-[3,3-dimethyl-2-(1-methylimidazol-2-yl)azetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone (PubChem CID 138033333) has the molecular formula C14H20N6O and a molecular weight of 288.36 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-(1-methylimidazol-2-yl)azetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[3,3-dimethyl-2-(1-methylimidazol-2-yl)azetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
PubChem CID138033333
Molecular FormulaC14H20N6O
Molecular Weight288.36 g/mol
Exact Mass288.17
IUPAC Name1-[3,3-dimethyl-2-(1-methylimidazol-2-yl)azetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
SMILESCc1nc(CC(=O)N2CC(C)(C)C2c2nccn2C)n[nH]1
InChIInChI=1S/C14H20N6O/c1-9-16-10(18-17-9)7-11(21)20-8-14(2,3)12(20)13-15-5-6-19(13)4/h5-6,12H,7-8H2,1-4H3,(H,16,17,18)
InChIKeySKMZAALMAPTPBN-UHFFFAOYSA-N
XLogP1.00
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-(1-methylimidazol-2-yl)azetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-[3,3-dimethyl-2-(1-methylimidazol-2-yl)azetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone (CID 138033333) is 1-[3,3-dimethyl-2-(1-methylimidazol-2-yl)azetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-[3,3-dimethyl-2-(1-methylimidazol-2-yl)azetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-[3,3-dimethyl-2-(1-methylimidazol-2-yl)azetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone is Cc1nc(CC(=O)N2CC(C)(C)C2c2nccn2C)n[nH]1.
What is the InChIKey of 1-[3,3-dimethyl-2-(1-methylimidazol-2-yl)azetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The InChIKey is SKMZAALMAPTPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O/c1-9-16-10(18-17-9)7-11(21)20-8-14(2,3)12(20)13-15-5-6-19(13)4/h5-6,12H,7-8H2,1-4H3,(H,16,17,18).
What are the key properties of 1-[3,3-dimethyl-2-(1-methylimidazol-2-yl)azetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
1-[3,3-dimethyl-2-(1-methylimidazol-2-yl)azetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone has a molecular weight of 288.36 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-2-(1-methylimidazol-2-yl)azetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 138033333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).