1-(3-methyltriazol-4-yl)propan-1-one

C6H9N3O — CID 114685623

IUPAC1-(3-methyltriazol-4-yl)propan-1-one
SMILESCCC(=O)c1cnnn1C
InChIInChI=1S/C6H9N3O/c1-3-6(10)5-4-7-8-9(5)2/h4H,3H2,1-2H3
InChIKeyQOOMHMUJRHMJAB-UHFFFAOYSA-N
MW139.16 g/mol
LogP0.41
Rot. Bonds2

About 1-(3-methyltriazol-4-yl)propan-1-one

1-(3-methyltriazol-4-yl)propan-1-one (PubChem CID 114685623) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 1-(3-methyltriazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-methyltriazol-4-yl)propan-1-one
PubChem CID114685623
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name1-(3-methyltriazol-4-yl)propan-1-one
SMILESCCC(=O)c1cnnn1C
InChIInChI=1S/C6H9N3O/c1-3-6(10)5-4-7-8-9(5)2/h4H,3H2,1-2H3
InChIKeyQOOMHMUJRHMJAB-UHFFFAOYSA-N
XLogP0.41
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methyltriazol-4-yl)dodecan-1-one
CID 115806821
1-(3-methyltriazol-4-yl)-2-propylsulfanylethanone
CID 114685850
2-methylsulfonyl-1-(3-methyltriazol-4-yl)ethanone
CID 115806661
3-(diethylamino)-1-(3-methyltriazol-4-yl)propan-1-one
CID 114686003
3-methyltriazole-4-carbonyl chloride
CID 119095890
2-(4-methylphenyl)-1-(3-methyltriazol-4-yl)ethanone
CID 114685716
1-(3-methyltriazol-4-yl)-2-(prop-2-enylamino)ethanone
CID 114692177
3-methyl-N-propyltriazole-4-carboxamide
CID 130733384
2-hydroxy-2-methyl-1-(3-methyltriazol-4-yl)butan-1-one
CID 103446695
2-(cyclopentylamino)-1-(3-methyltriazol-4-yl)ethanone
CID 114691892
2-methoxy-2-methyl-1-(3-methyltriazol-4-yl)butan-1-one
CID 114686259
2-(aminomethyl)-1-(3-methyltriazol-4-yl)butan-1-one
CID 114692044

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyltriazol-4-yl)propan-1-one?
The IUPAC name of 1-(3-methyltriazol-4-yl)propan-1-one (CID 114685623) is 1-(3-methyltriazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(3-methyltriazol-4-yl)propan-1-one?
The canonical SMILES for 1-(3-methyltriazol-4-yl)propan-1-one is CCC(=O)c1cnnn1C.
What is the InChIKey of 1-(3-methyltriazol-4-yl)propan-1-one?
The InChIKey is QOOMHMUJRHMJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c1-3-6(10)5-4-7-8-9(5)2/h4H,3H2,1-2H3.
What are the key properties of 1-(3-methyltriazol-4-yl)propan-1-one?
1-(3-methyltriazol-4-yl)propan-1-one has a molecular weight of 139.16 g/mol, XLogP of 0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyltriazol-4-yl)propan-1-one is sourced from PubChem (CID 114685623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).