2-[[2-(triazol-1-yl)ethylamino]methyl]prop-2-enoic acid

C8H12N4O2 — CID 103263502

IUPAC2-[[2-(triazol-1-yl)ethylamino]methyl]prop-2-enoic acid
SMILESC=C(CNCCn1ccnn1)C(=O)O
InChIInChI=1S/C8H12N4O2/c1-7(8(13)14)6-9-2-4-12-5-3-10-11-12/h3,5,9H,1-2,4,6H2,(H,13,14)
InChIKeyAZKXNHVBYRKJJI-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.49
Rot. Bonds6

About 2-[[2-(triazol-1-yl)ethylamino]methyl]prop-2-enoic acid

2-[[2-(triazol-1-yl)ethylamino]methyl]prop-2-enoic acid (PubChem CID 103263502) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-[[2-(triazol-1-yl)ethylamino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[2-(triazol-1-yl)ethylamino]methyl]prop-2-enoic acid
PubChem CID103263502
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Name2-[[2-(triazol-1-yl)ethylamino]methyl]prop-2-enoic acid
SMILESC=C(CNCCn1ccnn1)C(=O)O
InChIInChI=1S/C8H12N4O2/c1-7(8(13)14)6-9-2-4-12-5-3-10-11-12/h3,5,9H,1-2,4,6H2,(H,13,14)
InChIKeyAZKXNHVBYRKJJI-UHFFFAOYSA-N
XLogP-0.49
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(triazol-1-yl)ethylamino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[2-(triazol-1-yl)ethylamino]methyl]prop-2-enoic acid (CID 103263502) is 2-[[2-(triazol-1-yl)ethylamino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[2-(triazol-1-yl)ethylamino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[2-(triazol-1-yl)ethylamino]methyl]prop-2-enoic acid is C=C(CNCCn1ccnn1)C(=O)O.
What is the InChIKey of 2-[[2-(triazol-1-yl)ethylamino]methyl]prop-2-enoic acid?
The InChIKey is AZKXNHVBYRKJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-7(8(13)14)6-9-2-4-12-5-3-10-11-12/h3,5,9H,1-2,4,6H2,(H,13,14).
What are the key properties of 2-[[2-(triazol-1-yl)ethylamino]methyl]prop-2-enoic acid?
2-[[2-(triazol-1-yl)ethylamino]methyl]prop-2-enoic acid has a molecular weight of 196.21 g/mol, XLogP of -0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(triazol-1-yl)ethylamino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103263502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).