1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one

C9H15N3O — CID 145288640

IUPAC1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one
SMILESCCC(=O)c1cnnn1CC(C)C
InChIInChI=1S/C9H15N3O/c1-4-9(13)8-5-10-11-12(8)6-7(2)3/h5,7H,4,6H2,1-3H3
InChIKeyWEDLLLSFZOQJNN-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.53
Rot. Bonds4

About 1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one

1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one (PubChem CID 145288640) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one
PubChem CID145288640
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one
SMILESCCC(=O)c1cnnn1CC(C)C
InChIInChI=1S/C9H15N3O/c1-4-9(13)8-5-10-11-12(8)6-7(2)3/h5,7H,4,6H2,1-3H3
InChIKeyWEDLLLSFZOQJNN-UHFFFAOYSA-N
XLogP1.53
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methyl-1H-1,2,3-triazol-4-yl)ethan-1-one
CID 10725346
1-(1-ethyl-1H-1,2,3-triazol-4-yl)ethan-1-one
CID 14914702
Ethanone, 1-[1-(1-methylethyl)-1H-1,2,3-triazol-4-yl]-
CID 14914703
1-(1-propyl-1H-1,2,3-triazol-4-yl)ethan-1-one
CID 89778081
1-(1-Methyl-1H-1,2,3-triazol-5-yl)ethanone
CID 10796745
2-Fluoro-1-(1-methyl-1H-1,2,3-triazol-5-yl)ethan-1-one
CID 137963961
1-(1-(tert-Butyl)-1H-1,2,3-triazol-4-yl)ethanone
CID 13399239
1-(1-Tert-butyltriazol-4-yl)-2,2-dimethylpropan-1-one
CID 13399240
1-[4-(3-Fluoropropyl)triazol-1-yl]butan-2-one
CID 59247921
1-[3-[(2,2-Difluorocyclobutyl)methyl]triazol-4-yl]ethanone
CID 168387324
1-[1-[(2,2,3,3-Tetrafluorocyclobutyl)methyl]triazol-4-yl]ethanone
CID 168408708
1-[3-[(2,2-Difluorocyclopropyl)methyl]triazol-4-yl]ethanone
CID 168417389

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one?
The IUPAC name of 1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one (CID 145288640) is 1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one?
The canonical SMILES for 1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one is CCC(=O)c1cnnn1CC(C)C.
What is the InChIKey of 1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one?
The InChIKey is WEDLLLSFZOQJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-4-9(13)8-5-10-11-12(8)6-7(2)3/h5,7H,4,6H2,1-3H3.
What are the key properties of 1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one?
1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one has a molecular weight of 181.24 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one is sourced from PubChem (CID 145288640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).