2-(1-methylcyclobutyl)-1-(2H-triazol-4-yl)ethanone

C9H13N3O — CID 130601250

IUPAC2-(1-methylcyclobutyl)-1-(2H-triazol-4-yl)ethanone
SMILESCC1(CC(=O)c2cn[nH]n2)CCC1
InChIInChI=1S/C9H13N3O/c1-9(3-2-4-9)5-8(13)7-6-10-12-11-7/h6H,2-5H2,1H3,(H,10,11,12)
InChIKeyDXRCBLRXQXFVMX-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.57
Rot. Bonds3

About 2-(1-methylcyclobutyl)-1-(2H-triazol-4-yl)ethanone

2-(1-methylcyclobutyl)-1-(2H-triazol-4-yl)ethanone (PubChem CID 130601250) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-(1-methylcyclobutyl)-1-(2H-triazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(1-methylcyclobutyl)-1-(2H-triazol-4-yl)ethanone
PubChem CID130601250
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name2-(1-methylcyclobutyl)-1-(2H-triazol-4-yl)ethanone
SMILESCC1(CC(=O)c2cn[nH]n2)CCC1
InChIInChI=1S/C9H13N3O/c1-9(3-2-4-9)5-8(13)7-6-10-12-11-7/h6H,2-5H2,1H3,(H,10,11,12)
InChIKeyDXRCBLRXQXFVMX-UHFFFAOYSA-N
XLogP1.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylcyclobutyl)-1-(2H-triazol-4-yl)ethanone?
The IUPAC name of 2-(1-methylcyclobutyl)-1-(2H-triazol-4-yl)ethanone (CID 130601250) is 2-(1-methylcyclobutyl)-1-(2H-triazol-4-yl)ethanone.
What is the SMILES notation for 2-(1-methylcyclobutyl)-1-(2H-triazol-4-yl)ethanone?
The canonical SMILES for 2-(1-methylcyclobutyl)-1-(2H-triazol-4-yl)ethanone is CC1(CC(=O)c2cn[nH]n2)CCC1.
What is the InChIKey of 2-(1-methylcyclobutyl)-1-(2H-triazol-4-yl)ethanone?
The InChIKey is DXRCBLRXQXFVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-9(3-2-4-9)5-8(13)7-6-10-12-11-7/h6H,2-5H2,1H3,(H,10,11,12).
What are the key properties of 2-(1-methylcyclobutyl)-1-(2H-triazol-4-yl)ethanone?
2-(1-methylcyclobutyl)-1-(2H-triazol-4-yl)ethanone has a molecular weight of 179.22 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylcyclobutyl)-1-(2H-triazol-4-yl)ethanone is sourced from PubChem (CID 130601250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).