2-[[3-(triazol-1-yl)propylamino]methyl]prop-2-enoic acid

C9H14N4O2 — CID 103262977

IUPAC2-[[3-(triazol-1-yl)propylamino]methyl]prop-2-enoic acid
SMILESC=C(CNCCCn1ccnn1)C(=O)O
InChIInChI=1S/C9H14N4O2/c1-8(9(14)15)7-10-3-2-5-13-6-4-11-12-13/h4,6,10H,1-3,5,7H2,(H,14,15)
InChIKeyLOMNYLZQSFEWFZ-UHFFFAOYSA-N
MW210.24 g/mol
LogP-0.10
Rot. Bonds7

About 2-[[3-(triazol-1-yl)propylamino]methyl]prop-2-enoic acid

2-[[3-(triazol-1-yl)propylamino]methyl]prop-2-enoic acid (PubChem CID 103262977) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is 2-[[3-(triazol-1-yl)propylamino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-(triazol-1-yl)propylamino]methyl]prop-2-enoic acid
PubChem CID103262977
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Name2-[[3-(triazol-1-yl)propylamino]methyl]prop-2-enoic acid
SMILESC=C(CNCCCn1ccnn1)C(=O)O
InChIInChI=1S/C9H14N4O2/c1-8(9(14)15)7-10-3-2-5-13-6-4-11-12-13/h4,6,10H,1-3,5,7H2,(H,14,15)
InChIKeyLOMNYLZQSFEWFZ-UHFFFAOYSA-N
XLogP-0.10
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 5-0.10
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-[[3-(triazol-1-yl)propylamino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-(triazol-1-yl)propylamino]methyl]prop-2-enoic acid (CID 103262977) is 2-[[3-(triazol-1-yl)propylamino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-(triazol-1-yl)propylamino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-(triazol-1-yl)propylamino]methyl]prop-2-enoic acid is C=C(CNCCCn1ccnn1)C(=O)O.
What is the InChIKey of 2-[[3-(triazol-1-yl)propylamino]methyl]prop-2-enoic acid?
The InChIKey is LOMNYLZQSFEWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-8(9(14)15)7-10-3-2-5-13-6-4-11-12-13/h4,6,10H,1-3,5,7H2,(H,14,15).
What are the key properties of 2-[[3-(triazol-1-yl)propylamino]methyl]prop-2-enoic acid?
2-[[3-(triazol-1-yl)propylamino]methyl]prop-2-enoic acid has a molecular weight of 210.24 g/mol, XLogP of -0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(triazol-1-yl)propylamino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103262977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).