6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one

C10H18N4O — CID 116572036

IUPAC6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one
SMILESCCn1ncnc1CC(=O)CCCCN
InChIInChI=1S/C10H18N4O/c1-2-14-10(12-8-13-14)7-9(15)5-3-4-6-11/h8H,2-7,11H2,1H3
InChIKeyKHMJPPDJDMVRDZ-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.54
Rot. Bonds7

About 6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one

6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one (PubChem CID 116572036) has the molecular formula C10H18N4O and a molecular weight of 210.28 g/mol. Its IUPAC name is 6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one.

Molecular Properties

Compound Name6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one
PubChem CID116572036
Molecular FormulaC10H18N4O
Molecular Weight210.28 g/mol
Exact Mass210.15
IUPAC Name6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one
SMILESCCn1ncnc1CC(=O)CCCCN
InChIInChI=1S/C10H18N4O/c1-2-14-10(12-8-13-14)7-9(15)5-3-4-6-11/h8H,2-7,11H2,1H3
InChIKeyKHMJPPDJDMVRDZ-UHFFFAOYSA-N
XLogP0.54
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.54
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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Launch Full Analysis

Related Compounds

6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 116572141
1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one
CID 115779985
1-(2-ethyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146827
1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one
CID 103451467
6-amino-5-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116607530
1-[2-(2-aminoethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 116577483
1-[5-(aminomethyl)furan-2-yl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 116590106
ethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate
CID 112744630
(E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one
CID 103454303
1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one
CID 115779150
1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-methoxyethylamino)propan-2-one
CID 116591587
(2-ethyl-1,2,4-triazol-3-yl)methanol
CID 11412385

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one?
The IUPAC name of 6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one (CID 116572036) is 6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one.
What is the SMILES notation for 6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one?
The canonical SMILES for 6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one is CCn1ncnc1CC(=O)CCCCN.
What is the InChIKey of 6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one?
The InChIKey is KHMJPPDJDMVRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O/c1-2-14-10(12-8-13-14)7-9(15)5-3-4-6-11/h8H,2-7,11H2,1H3.
What are the key properties of 6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one?
6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one has a molecular weight of 210.28 g/mol, XLogP of 0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one is sourced from PubChem (CID 116572036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).