3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one

C11H20N4O — CID 116566382

IUPAC3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
SMILESCCCn1ncnc1CC(=O)C(C)(C)NC
InChIInChI=1S/C11H20N4O/c1-5-6-15-10(13-8-14-15)7-9(16)11(2,3)12-4/h8,12H,5-7H2,1-4H3
InChIKeyVTVDZNAPBWPFLT-UHFFFAOYSA-N
MW224.31 g/mol
LogP0.80
Rot. Bonds6

About 3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one

3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one (PubChem CID 116566382) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
PubChem CID116566382
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
SMILESCCCn1ncnc1CC(=O)C(C)(C)NC
InChIInChI=1S/C11H20N4O/c1-5-6-15-10(13-8-14-15)7-9(16)11(2,3)12-4/h8,12H,5-7H2,1-4H3
InChIKeyVTVDZNAPBWPFLT-UHFFFAOYSA-N
XLogP0.80
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116557013
3-(aminomethyl)-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)pentan-2-one
CID 116610858
3-amino-3-cyclopropyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 116558471
3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one
CID 103446445
1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one
CID 115779985
(E)-1-(2-propyl-1,2,4-triazol-3-yl)pent-3-en-2-one
CID 103453420
(E)-1-(2-propyl-1,2,4-triazol-3-yl)hex-3-en-2-one
CID 103454304
1-(2-ethyl-1,2,4-triazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one
CID 115779050
1-(2-propyl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103214219
2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)pentan-2-ol
CID 80557324
3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one
CID 116710114
ethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate
CID 112744630

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one?
The IUPAC name of 3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one (CID 116566382) is 3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one.
What is the SMILES notation for 3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one?
The canonical SMILES for 3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one is CCCn1ncnc1CC(=O)C(C)(C)NC.
What is the InChIKey of 3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one?
The InChIKey is VTVDZNAPBWPFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-5-6-15-10(13-8-14-15)7-9(16)11(2,3)12-4/h8,12H,5-7H2,1-4H3.
What are the key properties of 3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one?
3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one has a molecular weight of 224.31 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one is sourced from PubChem (CID 116566382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).