1-[4-(aminomethyl)triazol-1-yl]nonan-2-one

C12H22N4O — CID 116599685

IUPAC1-[4-(aminomethyl)triazol-1-yl]nonan-2-one
SMILESCCCCCCCC(=O)Cn1cc(CN)nn1
InChIInChI=1S/C12H22N4O/c1-2-3-4-5-6-7-12(17)10-16-9-11(8-13)14-15-16/h9H,2-8,10,13H2,1H3
InChIKeyGHDFVRAAFHAYSZ-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.67
Rot. Bonds9

About 1-[4-(aminomethyl)triazol-1-yl]nonan-2-one

1-[4-(aminomethyl)triazol-1-yl]nonan-2-one (PubChem CID 116599685) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[4-(aminomethyl)triazol-1-yl]nonan-2-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)triazol-1-yl]nonan-2-one
PubChem CID116599685
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name1-[4-(aminomethyl)triazol-1-yl]nonan-2-one
SMILESCCCCCCCC(=O)Cn1cc(CN)nn1
InChIInChI=1S/C12H22N4O/c1-2-3-4-5-6-7-12(17)10-16-9-11(8-13)14-15-16/h9H,2-8,10,13H2,1H3
InChIKeyGHDFVRAAFHAYSZ-UHFFFAOYSA-N
XLogP1.67
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.67
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

heptyl 2-[4-(aminomethyl)triazol-1-yl]acetate
CID 113313984
1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one
CID 58264369
1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one;hydrochloride
CID 169425637
2-[4-(aminomethyl)triazol-1-yl]-N,N-diethylacetamide
CID 62055542
6-[4-(aminomethyl)triazol-1-yl]hexanoic acid
CID 132577398
2-[4-(aminomethyl)triazol-1-yl]-N,N-dipropylacetamide
CID 62053642
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438
ethyl 2-(4-octyltriazol-1-yl)acetate
CID 71590881
2-[4-(aminomethyl)triazol-1-yl]-N-ethyl-N-methylacetamide
CID 62053781
N-[3-[4-(aminomethyl)triazol-1-yl]propyl]pentanamide
CID 167455307
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
2-amino-3-(1-decyltriazol-4-yl)propanoic acid
CID 116735123

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)triazol-1-yl]nonan-2-one?
The IUPAC name of 1-[4-(aminomethyl)triazol-1-yl]nonan-2-one (CID 116599685) is 1-[4-(aminomethyl)triazol-1-yl]nonan-2-one.
What is the SMILES notation for 1-[4-(aminomethyl)triazol-1-yl]nonan-2-one?
The canonical SMILES for 1-[4-(aminomethyl)triazol-1-yl]nonan-2-one is CCCCCCCC(=O)Cn1cc(CN)nn1.
What is the InChIKey of 1-[4-(aminomethyl)triazol-1-yl]nonan-2-one?
The InChIKey is GHDFVRAAFHAYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-2-3-4-5-6-7-12(17)10-16-9-11(8-13)14-15-16/h9H,2-8,10,13H2,1H3.
What are the key properties of 1-[4-(aminomethyl)triazol-1-yl]nonan-2-one?
1-[4-(aminomethyl)triazol-1-yl]nonan-2-one has a molecular weight of 238.33 g/mol, XLogP of 1.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)triazol-1-yl]nonan-2-one is sourced from PubChem (CID 116599685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).