trimethyl-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]azanium

C9H18N5O+ — CID 118390205

IUPACtrimethyl-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]azanium
SMILESCn1cc(CNC(=O)C[N+](C)(C)C)nn1
InChIInChI=1S/C9H17N5O/c1-13-6-8(11-12-13)5-10-9(15)7-14(2,3)4/h6H,5,7H2,1-4H3/p+1
InChIKeyWUVFHILSCZKYAF-UHFFFAOYSA-O
MW212.28 g/mol
LogP-0.86
Rot. Bonds4

About trimethyl-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]azanium

trimethyl-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]azanium (PubChem CID 118390205) has the molecular formula C9H18N5O+ and a molecular weight of 212.28 g/mol. Its IUPAC name is trimethyl-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]azanium
PubChem CID118390205
Molecular FormulaC9H18N5O+
Molecular Weight212.28 g/mol
Exact Mass212.15
IUPAC Nametrimethyl-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]azanium
SMILESCn1cc(CNC(=O)C[N+](C)(C)C)nn1
InChIInChI=1S/C9H17N5O/c1-13-6-8(11-12-13)5-10-9(15)7-14(2,3)4/h6H,5,7H2,1-4H3/p+1
InChIKeyWUVFHILSCZKYAF-UHFFFAOYSA-O
XLogP-0.86
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]azanium?
The IUPAC name of trimethyl-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]azanium (CID 118390205) is trimethyl-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]azanium.
What is the SMILES notation for trimethyl-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]azanium?
The canonical SMILES for trimethyl-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]azanium is Cn1cc(CNC(=O)C[N+](C)(C)C)nn1.
What is the InChIKey of trimethyl-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]azanium?
The InChIKey is WUVFHILSCZKYAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17N5O/c1-13-6-8(11-12-13)5-10-9(15)7-14(2,3)4/h6H,5,7H2,1-4H3/p+1.
What are the key properties of trimethyl-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]azanium?
trimethyl-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]azanium has a molecular weight of 212.28 g/mol, XLogP of -0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]azanium is sourced from PubChem (CID 118390205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).