methane;3-(methylamino)-4-[1-[2-(methylamino)-3-oxobutyl]triazol-4-yl]butan-2-one

C13H25N5O2 — CID 157381511

IUPACmethane;3-(methylamino)-4-[1-[2-(methylamino)-3-oxobutyl]triazol-4-yl]butan-2-one
SMILESC.CNC(Cc1cn(CC(NC)C(C)=O)nn1)C(C)=O
InChIInChI=1S/C12H21N5O2.CH4/c1-8(18)11(13-3)5-10-6-17(16-15-10)7-12(14-4)9(2)19;/h6,11-14H,5,7H2,1-4H3;1H4
InChIKeyBKXZKNJARYGCJJ-UHFFFAOYSA-N
MW283.38 g/mol
LogP-0.19
Rot. Bonds8

About methane;3-(methylamino)-4-[1-[2-(methylamino)-3-oxobutyl]triazol-4-yl]butan-2-one

methane;3-(methylamino)-4-[1-[2-(methylamino)-3-oxobutyl]triazol-4-yl]butan-2-one (PubChem CID 157381511) has the molecular formula C13H25N5O2 and a molecular weight of 283.38 g/mol. Its IUPAC name is methane;3-(methylamino)-4-[1-[2-(methylamino)-3-oxobutyl]triazol-4-yl]butan-2-one.

Molecular Properties

Compound Namemethane;3-(methylamino)-4-[1-[2-(methylamino)-3-oxobutyl]triazol-4-yl]butan-2-one
PubChem CID157381511
Molecular FormulaC13H25N5O2
Molecular Weight283.38 g/mol
Exact Mass283.20
IUPAC Namemethane;3-(methylamino)-4-[1-[2-(methylamino)-3-oxobutyl]triazol-4-yl]butan-2-one
SMILESC.CNC(Cc1cn(CC(NC)C(C)=O)nn1)C(C)=O
InChIInChI=1S/C12H21N5O2.CH4/c1-8(18)11(13-3)5-10-6-17(16-15-10)7-12(14-4)9(2)19;/h6,11-14H,5,7H2,1-4H3;1H4
InChIKeyBKXZKNJARYGCJJ-UHFFFAOYSA-N
XLogP-0.19
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,2-dimethyl-3-[1-[(2S)-2-(methylamino)-3-oxobutyl]triazol-4-yl]propanoic acid
CID 163667257
2-[2-(2-methoxyethoxy)ethoxy]ethyl-dimethyl-[2-[1-[(2S)-2-(methylamino)-3-oxobutyl]triazol-4-yl]ethyl]azanium
CID 170732713
3-[1-[(2R)-2-acetamido-3-oxobutyl]triazol-4-yl]-N-[(2S)-3-oxobutan-2-yl]propanamide;ethane
CID 142398716
2-(iodoamino)-3-[1-(4-methyl-3-oxopentyl)triazol-4-yl]propanamide
CID 166706142
methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate
CID 163656493
1-[4-(methylaminomethyl)triazol-1-yl]propan-2-ol
CID 66214034
3-[1-(2-acetamido-3-oxopentyl)triazol-4-yl]-N-(3-oxobutan-2-yl)propanamide;ethane
CID 142398727
3-[4-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide
CID 106221461
ethane;2-[2-(2-methoxyethoxy)ethoxy]ethyl-dimethyl-[2-[1-[2-[4-[2-(methylamino)-3-oxobutyl]phenoxy]ethyl]triazol-4-yl]ethyl]azanium
CID 170732703
2-amino-3-[4-[[ditert-butyl(fluoro)silyl]methyl]triazol-1-yl]propanoic acid
CID 72704294
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2S)-2-(butanoylamino)-3-oxobutyl]triazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 174280006
2-amino-3-(1-pentyltriazol-4-yl)propanoic acid
CID 91449127

Frequently Asked Questions

What is the IUPAC name of methane;3-(methylamino)-4-[1-[2-(methylamino)-3-oxobutyl]triazol-4-yl]butan-2-one?
The IUPAC name of methane;3-(methylamino)-4-[1-[2-(methylamino)-3-oxobutyl]triazol-4-yl]butan-2-one (CID 157381511) is methane;3-(methylamino)-4-[1-[2-(methylamino)-3-oxobutyl]triazol-4-yl]butan-2-one.
What is the SMILES notation for methane;3-(methylamino)-4-[1-[2-(methylamino)-3-oxobutyl]triazol-4-yl]butan-2-one?
The canonical SMILES for methane;3-(methylamino)-4-[1-[2-(methylamino)-3-oxobutyl]triazol-4-yl]butan-2-one is C.CNC(Cc1cn(CC(NC)C(C)=O)nn1)C(C)=O.
What is the InChIKey of methane;3-(methylamino)-4-[1-[2-(methylamino)-3-oxobutyl]triazol-4-yl]butan-2-one?
The InChIKey is BKXZKNJARYGCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2.CH4/c1-8(18)11(13-3)5-10-6-17(16-15-10)7-12(14-4)9(2)19;/h6,11-14H,5,7H2,1-4H3;1H4.
What are the key properties of methane;3-(methylamino)-4-[1-[2-(methylamino)-3-oxobutyl]triazol-4-yl]butan-2-one?
methane;3-(methylamino)-4-[1-[2-(methylamino)-3-oxobutyl]triazol-4-yl]butan-2-one has a molecular weight of 283.38 g/mol, XLogP of -0.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-(methylamino)-4-[1-[2-(methylamino)-3-oxobutyl]triazol-4-yl]butan-2-one is sourced from PubChem (CID 157381511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).