1-(1-cyclopropyltriazol-4-yl)-2-methylpropan-1-one

C9H13N3O — CID 164754371

IUPAC1-(1-cyclopropyltriazol-4-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cn(C2CC2)nn1
InChIInChI=1S/C9H13N3O/c1-6(2)9(13)8-5-12(11-10-8)7-3-4-7/h5-7H,3-4H2,1-2H3
InChIKeyVGKZIIFGXTZERU-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.45
Rot. Bonds3

About 1-(1-cyclopropyltriazol-4-yl)-2-methylpropan-1-one

1-(1-cyclopropyltriazol-4-yl)-2-methylpropan-1-one (PubChem CID 164754371) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-(1-cyclopropyltriazol-4-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(1-cyclopropyltriazol-4-yl)-2-methylpropan-1-one
PubChem CID164754371
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name1-(1-cyclopropyltriazol-4-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cn(C2CC2)nn1
InChIInChI=1S/C9H13N3O/c1-6(2)9(13)8-5-12(11-10-8)7-3-4-7/h5-7H,3-4H2,1-2H3
InChIKeyVGKZIIFGXTZERU-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-cyclohexyltriazole-4-carboxylate
CID 103689291
1-[1-(2-methylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79308885
1-cyclopropyl-N-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)triazole-4-carboxamide
CID 130365391
1-(1-acetylpiperidin-4-yl)triazole-4-carbohydrazide
CID 135077480
1-cyclopropyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)triazole-4-carboxamide
CID 167917069
1-[4-(2,2-dimethylpropanoylamino)cyclohexyl]-N-propan-2-yltriazole-4-carboxamide
CID 42364382
1-cyclohexyl-N-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 25487064
1-(1-cyclobutylpyrazol-4-yl)-2-methylpropan-1-one
CID 83878117
N-(2-methylpropyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119673779
N-(1-hydroxypropan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide
CID 63282853
ethyl 1-(thian-4-yl)triazole-4-carboxylate
CID 122241137
N-butan-2-yl-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119737731

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyltriazol-4-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(1-cyclopropyltriazol-4-yl)-2-methylpropan-1-one (CID 164754371) is 1-(1-cyclopropyltriazol-4-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(1-cyclopropyltriazol-4-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(1-cyclopropyltriazol-4-yl)-2-methylpropan-1-one is CC(C)C(=O)c1cn(C2CC2)nn1.
What is the InChIKey of 1-(1-cyclopropyltriazol-4-yl)-2-methylpropan-1-one?
The InChIKey is VGKZIIFGXTZERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-6(2)9(13)8-5-12(11-10-8)7-3-4-7/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-(1-cyclopropyltriazol-4-yl)-2-methylpropan-1-one?
1-(1-cyclopropyltriazol-4-yl)-2-methylpropan-1-one has a molecular weight of 179.22 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyltriazol-4-yl)-2-methylpropan-1-one is sourced from PubChem (CID 164754371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).