3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one

C10H18N4O2 — CID 116594219

IUPAC3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
SMILESCOCC(N)C(=O)Cc1ncnn1C(C)C
InChIInChI=1S/C10H18N4O2/c1-7(2)14-10(12-6-13-14)4-9(15)8(11)5-16-3/h6-8H,4-5,11H2,1-3H3
InChIKeyFRPZJAHHDMIOCQ-UHFFFAOYSA-N
MW226.28 g/mol
LogP-0.06
Rot. Bonds6

About 3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one

3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one (PubChem CID 116594219) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one.

Molecular Properties

Compound Name3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
PubChem CID116594219
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
SMILESCOCC(N)C(=O)Cc1ncnn1C(C)C
InChIInChI=1S/C10H18N4O2/c1-7(2)14-10(12-6-13-14)4-9(15)8(11)5-16-3/h6-8H,4-5,11H2,1-3H3
InChIKeyFRPZJAHHDMIOCQ-UHFFFAOYSA-N
XLogP-0.06
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 79493427
1-methoxy-1-phenyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 116751556
(2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid
CID 106702633
3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 114981433
3-amino-4-methoxy-1-(1-methylimidazol-2-yl)butan-2-one
CID 116594114
3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-6-methoxyhexan-2-one
CID 116593803
3-phenyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 114029038
1-(2-methoxyethylamino)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 116591674
3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one
CID 103447395
4-methoxy-4-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-one
CID 103023319
3-amino-6-methoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 116593901
5-(methoxymethyl)-1-propan-2-yl-1,2,4-triazole
CID 58602880

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one?
The IUPAC name of 3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one (CID 116594219) is 3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one.
What is the SMILES notation for 3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one?
The canonical SMILES for 3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one is COCC(N)C(=O)Cc1ncnn1C(C)C.
What is the InChIKey of 3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one?
The InChIKey is FRPZJAHHDMIOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-7(2)14-10(12-6-13-14)4-9(15)8(11)5-16-3/h6-8H,4-5,11H2,1-3H3.
What are the key properties of 3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one?
3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one has a molecular weight of 226.28 g/mol, XLogP of -0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one is sourced from PubChem (CID 116594219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).