3,3-dimethyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one

C12H16N4O2 — CID 58201713

IUPAC3,3-dimethyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one
SMILESCc1cc(-c2n[nH]c(CC(=O)C(C)(C)C)n2)no1
InChIInChI=1S/C12H16N4O2/c1-7-5-8(16-18-7)11-13-10(14-15-11)6-9(17)12(2,3)4/h5H,6H2,1-4H3,(H,13,14,15)
InChIKeyUKZXJRPSUPGTAZ-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.93
Rot. Bonds3

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

3,3-dimethyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one (PubChem CID 58201713) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3,3-dimethyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one
PubChem CID58201713
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3,3-dimethyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one
SMILESCc1cc(-c2n[nH]c(CC(=O)C(C)(C)C)n2)no1
InChIInChI=1S/C12H16N4O2/c1-7-5-8(16-18-7)11-13-10(14-15-11)6-9(17)12(2,3)4/h5H,6H2,1-4H3,(H,13,14,15)
InChIKeyUKZXJRPSUPGTAZ-UHFFFAOYSA-N
XLogP1.93
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,3-dimethyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one with MolForge

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Related Compounds

1-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-methyl-N-[(5-methylisoxazol-3-yl)methyl]methanamine
CID 129398717
2-methyl-N-[5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide
CID 123969082
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 169104318
5-methyl-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2-oxazole
CID 167938446
3-tert-butyl-5-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,2-oxazole
CID 58057164
5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-amine
CID 58201683
3-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]-3-(oxan-4-ylsulfonyl)butan-2-one
CID 58201696
5-(3-tert-butyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-amine
CID 58201730
5-(3-methyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-amine
CID 58201731
5-methyl-3-(1H-1,2,4-triazol-5-yl)-1,2-oxazole
CID 59552910
3-(4,5-Dimethyl-1,2,4-triazol-3-yl)-5-methyl-1,2-oxazole
CID 59796379
3-tert-butyl-5-[5-(1-iodoethyl)-1H-1,2,4-triazol-3-yl]-1,2-oxazole
CID 68047214

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one (CID 58201713) is 3,3-dimethyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one is Cc1cc(-c2n[nH]c(CC(=O)C(C)(C)C)n2)no1.
What is the InChIKey of 3,3-dimethyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one?
The InChIKey is UKZXJRPSUPGTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-7-5-8(16-18-7)11-13-10(14-15-11)6-9(17)12(2,3)4/h5H,6H2,1-4H3,(H,13,14,15).
What are the key properties of 3,3-dimethyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one?
3,3-dimethyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one has a molecular weight of 248.29 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one is sourced from PubChem (CID 58201713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).