2-(1-methylcyclopropyl)-1-(1-methyltriazol-4-yl)ethanone

C9H13N3O — CID 130802994

IUPAC2-(1-methylcyclopropyl)-1-(1-methyltriazol-4-yl)ethanone
SMILESCn1cc(C(=O)CC2(C)CC2)nn1
InChIInChI=1S/C9H13N3O/c1-9(3-4-9)5-8(13)7-6-12(2)11-10-7/h6H,3-5H2,1-2H3
InChIKeyZRMXUNHXOCTRDG-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.19
Rot. Bonds3

About 2-(1-methylcyclopropyl)-1-(1-methyltriazol-4-yl)ethanone

2-(1-methylcyclopropyl)-1-(1-methyltriazol-4-yl)ethanone (PubChem CID 130802994) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-(1-methylcyclopropyl)-1-(1-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(1-methylcyclopropyl)-1-(1-methyltriazol-4-yl)ethanone
PubChem CID130802994
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name2-(1-methylcyclopropyl)-1-(1-methyltriazol-4-yl)ethanone
SMILESCn1cc(C(=O)CC2(C)CC2)nn1
InChIInChI=1S/C9H13N3O/c1-9(3-4-9)5-8(13)7-6-12(2)11-10-7/h6H,3-5H2,1-2H3
InChIKeyZRMXUNHXOCTRDG-UHFFFAOYSA-N
XLogP1.19
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-hydroxycyclopentyl)-(1-methyltriazol-4-yl)methanone
CID 130602609
ethane;1-(1-methyltriazol-4-yl)ethanone
CID 142493960
4-methyl-1-(1-methyltriazol-4-yl)hexane-1,3-dione
CID 165474630
4-(1-methyltriazol-4-yl)-4-oxo-2-(sulfanylmethyl)butanoic acid
CID 167665750
[4-(chloromethyl)piperidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 164663089
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-methyltriazol-4-yl)methanone
CID 110691585
(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)-(1-methyltriazol-4-yl)methanone
CID 139028520
1-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 112735754
2,2-difluoro-1-(1-methyltriazol-4-yl)propan-1-one
CID 130757123
N-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide
CID 110691590
2-(1-methylcyclobutyl)-1-(2H-triazol-4-yl)ethanone
CID 130601250
[3-(bromomethyl)pyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 130521226

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylcyclopropyl)-1-(1-methyltriazol-4-yl)ethanone?
The IUPAC name of 2-(1-methylcyclopropyl)-1-(1-methyltriazol-4-yl)ethanone (CID 130802994) is 2-(1-methylcyclopropyl)-1-(1-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 2-(1-methylcyclopropyl)-1-(1-methyltriazol-4-yl)ethanone?
The canonical SMILES for 2-(1-methylcyclopropyl)-1-(1-methyltriazol-4-yl)ethanone is Cn1cc(C(=O)CC2(C)CC2)nn1.
What is the InChIKey of 2-(1-methylcyclopropyl)-1-(1-methyltriazol-4-yl)ethanone?
The InChIKey is ZRMXUNHXOCTRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-9(3-4-9)5-8(13)7-6-12(2)11-10-7/h6H,3-5H2,1-2H3.
What are the key properties of 2-(1-methylcyclopropyl)-1-(1-methyltriazol-4-yl)ethanone?
2-(1-methylcyclopropyl)-1-(1-methyltriazol-4-yl)ethanone has a molecular weight of 179.22 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylcyclopropyl)-1-(1-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 130802994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).