3-(dimethylamino)-4-methyl-5-oxo-1-propan-2-yl-1,2,4-triazol-1-ium-1-carboxamide

C9H18N5O2+ — CID 54195685

IUPAC3-(dimethylamino)-4-methyl-5-oxo-1-propan-2-yl-1,2,4-triazol-1-ium-1-carboxamide
SMILESCC(C)[N+]1(C(N)=O)N=C(N(C)C)N(C)C1=O
InChIInChI=1S/C9H17N5O2/c1-6(2)14(7(10)15)9(16)13(5)8(11-14)12(3)4/h6H,1-5H3,(H-,10,15)/p+1
InChIKeyRHQCFZBYGKOJLE-UHFFFAOYSA-O
MW228.28 g/mol
LogP0.19
Rot. Bonds1

About 3-(dimethylamino)-4-methyl-5-oxo-1-propan-2-yl-1,2,4-triazol-1-ium-1-carboxamide

3-(dimethylamino)-4-methyl-5-oxo-1-propan-2-yl-1,2,4-triazol-1-ium-1-carboxamide (PubChem CID 54195685) has the molecular formula C9H18N5O2+ and a molecular weight of 228.28 g/mol. Its IUPAC name is 3-(dimethylamino)-4-methyl-5-oxo-1-propan-2-yl-1,2,4-triazol-1-ium-1-carboxamide.

Molecular Properties

Compound Name3-(dimethylamino)-4-methyl-5-oxo-1-propan-2-yl-1,2,4-triazol-1-ium-1-carboxamide
PubChem CID54195685
Molecular FormulaC9H18N5O2+
Molecular Weight228.28 g/mol
Exact Mass228.15
IUPAC Name3-(dimethylamino)-4-methyl-5-oxo-1-propan-2-yl-1,2,4-triazol-1-ium-1-carboxamide
SMILESCC(C)[N+]1(C(N)=O)N=C(N(C)C)N(C)C1=O
InChIInChI=1S/C9H17N5O2/c1-6(2)14(7(10)15)9(16)13(5)8(11-14)12(3)4/h6H,1-5H3,(H-,10,15)/p+1
InChIKeyRHQCFZBYGKOJLE-UHFFFAOYSA-O
XLogP0.19
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 50.19
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 3-(dimethylamino)-4-methyl-5-oxo-1-propan-2-yl-1,2,4-triazol-1-ium-1-carboxamide?
The IUPAC name of 3-(dimethylamino)-4-methyl-5-oxo-1-propan-2-yl-1,2,4-triazol-1-ium-1-carboxamide (CID 54195685) is 3-(dimethylamino)-4-methyl-5-oxo-1-propan-2-yl-1,2,4-triazol-1-ium-1-carboxamide.
What is the SMILES notation for 3-(dimethylamino)-4-methyl-5-oxo-1-propan-2-yl-1,2,4-triazol-1-ium-1-carboxamide?
The canonical SMILES for 3-(dimethylamino)-4-methyl-5-oxo-1-propan-2-yl-1,2,4-triazol-1-ium-1-carboxamide is CC(C)[N+]1(C(N)=O)N=C(N(C)C)N(C)C1=O.
What is the InChIKey of 3-(dimethylamino)-4-methyl-5-oxo-1-propan-2-yl-1,2,4-triazol-1-ium-1-carboxamide?
The InChIKey is RHQCFZBYGKOJLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17N5O2/c1-6(2)14(7(10)15)9(16)13(5)8(11-14)12(3)4/h6H,1-5H3,(H-,10,15)/p+1.
What are the key properties of 3-(dimethylamino)-4-methyl-5-oxo-1-propan-2-yl-1,2,4-triazol-1-ium-1-carboxamide?
3-(dimethylamino)-4-methyl-5-oxo-1-propan-2-yl-1,2,4-triazol-1-ium-1-carboxamide has a molecular weight of 228.28 g/mol, XLogP of 0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-4-methyl-5-oxo-1-propan-2-yl-1,2,4-triazol-1-ium-1-carboxamide is sourced from PubChem (CID 54195685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).