3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one

C12H22N4O — CID 116557013

IUPAC3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one
SMILESCCCn1ncnc1CC(=O)C(C)(N)CCC
InChIInChI=1S/C12H22N4O/c1-4-6-12(3,13)10(17)8-11-14-9-15-16(11)7-5-2/h9H,4-8,13H2,1-3H3
InChIKeyYKUKOZLGVJHQKV-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.32
Rot. Bonds7

About 3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one

3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one (PubChem CID 116557013) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one.

Molecular Properties

Compound Name3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one
PubChem CID116557013
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one
SMILESCCCn1ncnc1CC(=O)C(C)(N)CCC
InChIInChI=1S/C12H22N4O/c1-4-6-12(3,13)10(17)8-11-14-9-15-16(11)7-5-2/h9H,4-8,13H2,1-3H3
InChIKeyYKUKOZLGVJHQKV-UHFFFAOYSA-N
XLogP1.32
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-3-cyclopropyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 116558471
3-(aminomethyl)-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)pentan-2-one
CID 116610858
3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 116566382
3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one
CID 116590520
2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)pentan-2-ol
CID 80557324
3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one
CID 103446445
(E)-1-(2-propyl-1,2,4-triazol-3-yl)pent-3-en-2-one
CID 103453420
1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one
CID 115779985
(E)-1-(2-propyl-1,2,4-triazol-3-yl)hex-3-en-2-one
CID 103454304
ethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate
CID 112744630
(2S)-2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]propanoic acid
CID 107773596
(2-propyl-1,2,4-triazol-3-yl)methanamine;hydrochloride
CID 139026277

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one?
The IUPAC name of 3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one (CID 116557013) is 3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one.
What is the SMILES notation for 3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one?
The canonical SMILES for 3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one is CCCn1ncnc1CC(=O)C(C)(N)CCC.
What is the InChIKey of 3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one?
The InChIKey is YKUKOZLGVJHQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-4-6-12(3,13)10(17)8-11-14-9-15-16(11)7-5-2/h9H,4-8,13H2,1-3H3.
What are the key properties of 3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one?
3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one has a molecular weight of 238.33 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one is sourced from PubChem (CID 116557013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).