1-[1-(azetidin-3-yl)triazol-4-yl]-2,2-dimethylpropan-1-one

C10H16N4O — CID 116590690

IUPAC1-[1-(azetidin-3-yl)triazol-4-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cn(C2CNC2)nn1
InChIInChI=1S/C10H16N4O/c1-10(2,3)9(15)8-6-14(13-12-8)7-4-11-5-7/h6-7,11H,4-5H2,1-3H3
InChIKeyHAKOLAANTAWCEU-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.65
Rot. Bonds2

About 1-[1-(azetidin-3-yl)triazol-4-yl]-2,2-dimethylpropan-1-one

1-[1-(azetidin-3-yl)triazol-4-yl]-2,2-dimethylpropan-1-one (PubChem CID 116590690) has the molecular formula C10H16N4O and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-[1-(azetidin-3-yl)triazol-4-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[1-(azetidin-3-yl)triazol-4-yl]-2,2-dimethylpropan-1-one
PubChem CID116590690
Molecular FormulaC10H16N4O
Molecular Weight208.26 g/mol
Exact Mass208.13
IUPAC Name1-[1-(azetidin-3-yl)triazol-4-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cn(C2CNC2)nn1
InChIInChI=1S/C10H16N4O/c1-10(2,3)9(15)8-6-14(13-12-8)7-4-11-5-7/h6-7,11H,4-5H2,1-3H3
InChIKeyHAKOLAANTAWCEU-UHFFFAOYSA-N
XLogP0.65
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]acetate
CID 79317214
N-(4-amino-2-methyl-4-oxobutan-2-yl)-1-(azetidin-3-yl)triazole-4-carboxamide
CID 106096632
3-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 79316716
1-[1-(azetidin-3-yl)triazol-4-yl]-3-ethylpentan-1-one
CID 116590705
1-(azetidin-3-yl)-N-(2,2,3,3-tetramethylcyclopropyl)triazole-4-carboxamide
CID 79362782
1-(azetidin-3-yl)-N-(2-hydroxy-2,4-dimethylpentyl)triazole-4-carboxamide
CID 79326027
1-(azetidin-3-yl)-N-ethoxytriazole-4-carboxamide
CID 79316945
1-(azetidin-3-yl)-N,N-bis(2-methoxyethyl)triazole-4-carboxamide
CID 79317057
1-(azetidin-3-yl)-N-pentan-3-yltriazole-4-carboxamide
CID 79316819
1-(azetidin-3-yl)-N-(1-methylcyclohexyl)triazole-4-carboxamide
CID 79316456
[1-(azetidin-3-yl)triazol-4-yl]-(4-methoxypiperidin-1-yl)methanone
CID 79316756
1-(azetidin-3-yl)-N-(3-methoxypropyl)triazole-4-carboxamide
CID 79316040

Frequently Asked Questions

What is the IUPAC name of 1-[1-(azetidin-3-yl)triazol-4-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[1-(azetidin-3-yl)triazol-4-yl]-2,2-dimethylpropan-1-one (CID 116590690) is 1-[1-(azetidin-3-yl)triazol-4-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[1-(azetidin-3-yl)triazol-4-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[1-(azetidin-3-yl)triazol-4-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1cn(C2CNC2)nn1.
What is the InChIKey of 1-[1-(azetidin-3-yl)triazol-4-yl]-2,2-dimethylpropan-1-one?
The InChIKey is HAKOLAANTAWCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O/c1-10(2,3)9(15)8-6-14(13-12-8)7-4-11-5-7/h6-7,11H,4-5H2,1-3H3.
What are the key properties of 1-[1-(azetidin-3-yl)triazol-4-yl]-2,2-dimethylpropan-1-one?
1-[1-(azetidin-3-yl)triazol-4-yl]-2,2-dimethylpropan-1-one has a molecular weight of 208.26 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(azetidin-3-yl)triazol-4-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 116590690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).