2-[3-methyl-4-[(prop-2-enoylamino)methyl]triazol-1-ium-1-yl]acetic acid

C9H13N4O3+ — CID 142408049

IUPAC2-[3-methyl-4-[(prop-2-enoylamino)methyl]triazol-1-ium-1-yl]acetic acid
SMILESC=CC(=O)NCc1c[n+](CC(=O)O)nn1C
InChIInChI=1S/C9H12N4O3/c1-3-8(14)10-4-7-5-13(6-9(15)16)11-12(7)2/h3,5H,1,4,6H2,2H3,(H-,10,14,15,16)/p+1
InChIKeyJHEBMNOJHINWDV-UHFFFAOYSA-O
MW225.23 g/mol
LogP-1.41
Rot. Bonds5

About 2-[3-methyl-4-[(prop-2-enoylamino)methyl]triazol-1-ium-1-yl]acetic acid

2-[3-methyl-4-[(prop-2-enoylamino)methyl]triazol-1-ium-1-yl]acetic acid (PubChem CID 142408049) has the molecular formula C9H13N4O3+ and a molecular weight of 225.23 g/mol. Its IUPAC name is 2-[3-methyl-4-[(prop-2-enoylamino)methyl]triazol-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-4-[(prop-2-enoylamino)methyl]triazol-1-ium-1-yl]acetic acid
PubChem CID142408049
Molecular FormulaC9H13N4O3+
Molecular Weight225.23 g/mol
Exact Mass225.10
IUPAC Name2-[3-methyl-4-[(prop-2-enoylamino)methyl]triazol-1-ium-1-yl]acetic acid
SMILESC=CC(=O)NCc1c[n+](CC(=O)O)nn1C
InChIInChI=1S/C9H12N4O3/c1-3-8(14)10-4-7-5-13(6-9(15)16)11-12(7)2/h3,5H,1,4,6H2,2H3,(H-,10,14,15,16)/p+1
InChIKeyJHEBMNOJHINWDV-UHFFFAOYSA-O
XLogP-1.41
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[(prop-2-enoylamino)methyl]triazol-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[3-methyl-4-[(prop-2-enoylamino)methyl]triazol-1-ium-1-yl]acetic acid (CID 142408049) is 2-[3-methyl-4-[(prop-2-enoylamino)methyl]triazol-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-4-[(prop-2-enoylamino)methyl]triazol-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-4-[(prop-2-enoylamino)methyl]triazol-1-ium-1-yl]acetic acid is C=CC(=O)NCc1c[n+](CC(=O)O)nn1C.
What is the InChIKey of 2-[3-methyl-4-[(prop-2-enoylamino)methyl]triazol-1-ium-1-yl]acetic acid?
The InChIKey is JHEBMNOJHINWDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12N4O3/c1-3-8(14)10-4-7-5-13(6-9(15)16)11-12(7)2/h3,5H,1,4,6H2,2H3,(H-,10,14,15,16)/p+1.
What are the key properties of 2-[3-methyl-4-[(prop-2-enoylamino)methyl]triazol-1-ium-1-yl]acetic acid?
2-[3-methyl-4-[(prop-2-enoylamino)methyl]triazol-1-ium-1-yl]acetic acid has a molecular weight of 225.23 g/mol, XLogP of -1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[(prop-2-enoylamino)methyl]triazol-1-ium-1-yl]acetic acid is sourced from PubChem (CID 142408049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).