6-amino-5-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one

C12H22N4O — CID 116607530

IUPAC6-amino-5-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one
SMILESCCCn1ncnc1CC(=O)CCC(C)CN
InChIInChI=1S/C12H22N4O/c1-3-6-16-12(14-9-15-16)7-11(17)5-4-10(2)8-13/h9-10H,3-8,13H2,1-2H3
InChIKeyIVPPOOUJPIXENU-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.17
Rot. Bonds8

About 6-amino-5-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one

6-amino-5-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one (PubChem CID 116607530) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 6-amino-5-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one.

Molecular Properties

Compound Name6-amino-5-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one
PubChem CID116607530
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name6-amino-5-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one
SMILESCCCn1ncnc1CC(=O)CCC(C)CN
InChIInChI=1S/C12H22N4O/c1-3-6-16-12(14-9-15-16)7-11(17)5-4-10(2)8-13/h9-10H,3-8,13H2,1-2H3
InChIKeyIVPPOOUJPIXENU-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

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Related Compounds

1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one
CID 115779985
ethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate
CID 112744630
4-amino-4-phenyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 116553018
6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116572036
6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 116572141
3-(aminomethyl)-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)pentan-2-one
CID 116610858
4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 105112161
3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one
CID 103446445
(2-propyl-1,2,4-triazol-3-yl)methanamine;hydrochloride
CID 139026277
(E)-1-(2-propyl-1,2,4-triazol-3-yl)pent-3-en-2-one
CID 103453420
3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116557013
1-(2-propyl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103214219

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one?
The IUPAC name of 6-amino-5-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one (CID 116607530) is 6-amino-5-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one.
What is the SMILES notation for 6-amino-5-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one?
The canonical SMILES for 6-amino-5-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one is CCCn1ncnc1CC(=O)CCC(C)CN.
What is the InChIKey of 6-amino-5-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one?
The InChIKey is IVPPOOUJPIXENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-3-6-16-12(14-9-15-16)7-11(17)5-4-10(2)8-13/h9-10H,3-8,13H2,1-2H3.
What are the key properties of 6-amino-5-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one?
6-amino-5-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one has a molecular weight of 238.33 g/mol, XLogP of 1.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one is sourced from PubChem (CID 116607530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).