1-[1-(aminomethyl)cyclobutyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone

C12H20N4O — CID 116600500

IUPAC1-[1-(aminomethyl)cyclobutyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
SMILESCC(C)n1ncnc1CC(=O)C1(CN)CCC1
InChIInChI=1S/C12H20N4O/c1-9(2)16-11(14-8-15-16)6-10(17)12(7-13)4-3-5-12/h8-9H,3-7,13H2,1-2H3
InChIKeyVGTOMHQSXABUAR-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.10
Rot. Bonds5

About 1-[1-(aminomethyl)cyclobutyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone

1-[1-(aminomethyl)cyclobutyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone (PubChem CID 116600500) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cyclobutyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[1-(aminomethyl)cyclobutyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
PubChem CID116600500
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name1-[1-(aminomethyl)cyclobutyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
SMILESCC(C)n1ncnc1CC(=O)C1(CN)CCC1
InChIInChI=1S/C12H20N4O/c1-9(2)16-11(14-8-15-16)6-10(17)12(7-13)4-3-5-12/h8-9H,3-7,13H2,1-2H3
InChIKeyVGTOMHQSXABUAR-UHFFFAOYSA-N
XLogP1.10
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(aminomethyl)cycloheptyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 116602254
1-[1-(diethylamino)cyclopentyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 79058893
1-(6-bicyclo[3.1.0]hexanyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 114981552
1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 79493427
3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 114981433
3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 116594219
3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one
CID 103447395
5-[[1-(chloromethyl)cyclobutyl]methyl]-1-propan-2-yl-1,2,4-triazole
CID 66036230
2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 83080410
4-methoxy-4-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-one
CID 103023319
(2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid
CID 106702633
1-[1-(aminomethyl)cyclohexyl]-2-(1-propylimidazol-2-yl)ethanone
CID 116600658

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cyclobutyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-[1-(aminomethyl)cyclobutyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone (CID 116600500) is 1-[1-(aminomethyl)cyclobutyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-[1-(aminomethyl)cyclobutyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-[1-(aminomethyl)cyclobutyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone is CC(C)n1ncnc1CC(=O)C1(CN)CCC1.
What is the InChIKey of 1-[1-(aminomethyl)cyclobutyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is VGTOMHQSXABUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-9(2)16-11(14-8-15-16)6-10(17)12(7-13)4-3-5-12/h8-9H,3-7,13H2,1-2H3.
What are the key properties of 1-[1-(aminomethyl)cyclobutyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
1-[1-(aminomethyl)cyclobutyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 236.32 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cyclobutyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 116600500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).