3-methyl-1-(1H-1,2,4-triazol-5-yl)butan-1-one

C7H11N3O — CID 21481194

IUPAC3-methyl-1-(1H-1,2,4-triazol-5-yl)butan-1-one
SMILESCC(C)CC(=O)c1ncn[nH]1
InChIInChI=1S/C7H11N3O/c1-5(2)3-6(11)7-8-4-9-10-7/h4-5H,3H2,1-2H3,(H,8,9,10)
InChIKeyLBPJSYAMJVMDBL-UHFFFAOYSA-N
MW153.19 g/mol
LogP1.03
Rot. Bonds3

About 3-methyl-1-(1H-1,2,4-triazol-5-yl)butan-1-one

3-methyl-1-(1H-1,2,4-triazol-5-yl)butan-1-one (PubChem CID 21481194) has the molecular formula C7H11N3O and a molecular weight of 153.19 g/mol. Its IUPAC name is 3-methyl-1-(1H-1,2,4-triazol-5-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(1H-1,2,4-triazol-5-yl)butan-1-one
PubChem CID21481194
Molecular FormulaC7H11N3O
Molecular Weight153.19 g/mol
Exact Mass153.09
IUPAC Name3-methyl-1-(1H-1,2,4-triazol-5-yl)butan-1-one
SMILESCC(C)CC(=O)c1ncn[nH]1
InChIInChI=1S/C7H11N3O/c1-5(2)3-6(11)7-8-4-9-10-7/h4-5H,3H2,1-2H3,(H,8,9,10)
InChIKeyLBPJSYAMJVMDBL-UHFFFAOYSA-N
XLogP1.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.19
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1H-1,2,4-triazol-3-yl)ethan-1-one
CID 14978342
1-(4H-1,2,4-triazol-3-yl)propan-1-one
CID 54050369
3-cyclopropanecarbonyl-4H-1,2,4-triazole
CID 65362868
3-cyclobutanecarbonyl-4H-1,2,4-triazole
CID 116489834
4-fluoro-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one
CID 70553244
(3,3-difluorocyclobutyl)-(1H-1,2,4-triazol-5-yl)methanone
CID 164859840
(2,2-difluorocyclopropyl)-(1H-1,2,4-triazol-5-yl)methanone
CID 176188752
(2,2-difluorocyclopropyl)-(1H-1,2,4-triazol-5-yl)methanone;hydrochloride
CID 176188756
[(1S)-2,2-difluorocyclopropyl]-(1H-1,2,4-triazol-5-yl)methanone
CID 176188761
argon;(2,2-difluorocyclopropyl)-(1H-1,2,4-triazol-5-yl)methanone
CID 176188762
[(1R)-2,2-difluorocyclopropyl]-(1H-1,2,4-triazol-5-yl)methanone;hydrochloride
CID 176188767
[(1R)-2,2-difluorocyclopropyl]-(1H-1,2,4-triazol-5-yl)methanone
CID 176188768

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1H-1,2,4-triazol-5-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(1H-1,2,4-triazol-5-yl)butan-1-one (CID 21481194) is 3-methyl-1-(1H-1,2,4-triazol-5-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(1H-1,2,4-triazol-5-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(1H-1,2,4-triazol-5-yl)butan-1-one is CC(C)CC(=O)c1ncn[nH]1.
What is the InChIKey of 3-methyl-1-(1H-1,2,4-triazol-5-yl)butan-1-one?
The InChIKey is LBPJSYAMJVMDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O/c1-5(2)3-6(11)7-8-4-9-10-7/h4-5H,3H2,1-2H3,(H,8,9,10).
What are the key properties of 3-methyl-1-(1H-1,2,4-triazol-5-yl)butan-1-one?
3-methyl-1-(1H-1,2,4-triazol-5-yl)butan-1-one has a molecular weight of 153.19 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1H-1,2,4-triazol-5-yl)butan-1-one is sourced from PubChem (CID 21481194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).