6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one

C12H22N4O — CID 116572141

IUPAC6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
SMILESCC(C)Cn1ncnc1CC(=O)CCCCN
InChIInChI=1S/C12H22N4O/c1-10(2)8-16-12(14-9-15-16)7-11(17)5-3-4-6-13/h9-10H,3-8,13H2,1-2H3
InChIKeyZMNVCMIISYHMFL-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.17
Rot. Bonds8

About 6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one

6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one (PubChem CID 116572141) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one.

Molecular Properties

Compound Name6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
PubChem CID116572141
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
SMILESCC(C)Cn1ncnc1CC(=O)CCCCN
InChIInChI=1S/C12H22N4O/c1-10(2)8-16-12(14-9-15-16)7-11(17)5-3-4-6-13/h9-10H,3-8,13H2,1-2H3
InChIKeyZMNVCMIISYHMFL-UHFFFAOYSA-N
XLogP1.17
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116572036
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-phenylpentan-2-one
CID 105110644
4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 114981841
1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 112574058
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-pyridin-2-ylbutan-2-one
CID 105110656
1-[1-(aminomethyl)cycloheptyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 116602254
1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one
CID 115779985
3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one
CID 116590520
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(prop-2-enylamino)propan-2-one
CID 116589922
1-(cyclopropylmethylamino)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 116557797
1-(4-methylphenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 66064586
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-piperidin-3-ylbutan-2-one
CID 116562412

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one?
The IUPAC name of 6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one (CID 116572141) is 6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one.
What is the SMILES notation for 6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one?
The canonical SMILES for 6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one is CC(C)Cn1ncnc1CC(=O)CCCCN.
What is the InChIKey of 6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one?
The InChIKey is ZMNVCMIISYHMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-10(2)8-16-12(14-9-15-16)7-11(17)5-3-4-6-13/h9-10H,3-8,13H2,1-2H3.
What are the key properties of 6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one?
6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one has a molecular weight of 238.33 g/mol, XLogP of 1.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one is sourced from PubChem (CID 116572141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).