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

C8H12N4O2 — CID 103262982

IUPAC(E)-3-[3-(triazol-1-yl)propylamino]prop-2-enoic acid
SMILESO=C(O)/C=C/NCCCn1ccnn1
InChIInChI=1S/C8H12N4O2/c13-8(14)2-4-9-3-1-6-12-7-5-10-11-12/h2,4-5,7,9H,1,3,6H2,(H,13,14)/b4-2+
InChIKeyFXERYIYXOYVJMH-DUXPYHPUSA-N
MW196.21 g/mol
LogP-0.14
Rot. Bonds6

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

(E)-3-[3-(triazol-1-yl)propylamino]prop-2-enoic acid (PubChem CID 103262982) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is (E)-3-[3-(triazol-1-yl)propylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(triazol-1-yl)propylamino]prop-2-enoic acid
PubChem CID103262982
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Name(E)-3-[3-(triazol-1-yl)propylamino]prop-2-enoic acid
SMILESO=C(O)/C=C/NCCCn1ccnn1
InChIInChI=1S/C8H12N4O2/c13-8(14)2-4-9-3-1-6-12-7-5-10-11-12/h2,4-5,7,9H,1,3,6H2,(H,13,14)/b4-2+
InChIKeyFXERYIYXOYVJMH-DUXPYHPUSA-N
XLogP-0.14
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 ≤ 5-0.14
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 (E)-3-[3-(triazol-1-yl)propylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(triazol-1-yl)propylamino]prop-2-enoic acid (CID 103262982) is (E)-3-[3-(triazol-1-yl)propylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(triazol-1-yl)propylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(triazol-1-yl)propylamino]prop-2-enoic acid is O=C(O)/C=C/NCCCn1ccnn1.
What is the InChIKey of (E)-3-[3-(triazol-1-yl)propylamino]prop-2-enoic acid?
The InChIKey is FXERYIYXOYVJMH-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H12N4O2/c13-8(14)2-4-9-3-1-6-12-7-5-10-11-12/h2,4-5,7,9H,1,3,6H2,(H,13,14)/b4-2+.
What are the key properties of (E)-3-[3-(triazol-1-yl)propylamino]prop-2-enoic acid?
(E)-3-[3-(triazol-1-yl)propylamino]prop-2-enoic acid has a molecular weight of 196.21 g/mol, XLogP of -0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(triazol-1-yl)propylamino]prop-2-enoic acid is sourced from PubChem (CID 103262982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).