(E)-2-amino-3-(3-propyltriazol-4-yl)prop-2-enoic acid

C8H12N4O2 — CID 114689935

IUPAC(E)-2-amino-3-(3-propyltriazol-4-yl)prop-2-enoic acid
SMILESCCCn1nncc1/C=C(/N)C(=O)O
InChIInChI=1S/C8H12N4O2/c1-2-3-12-6(5-10-11-12)4-7(9)8(13)14/h4-5H,2-3,9H2,1H3,(H,13,14)/b7-4+
InChIKeyIFEJDYCEUXJSEZ-QPJJXVBHSA-N
MW196.21 g/mol
LogP0.07
Rot. Bonds4

About (E)-2-amino-3-(3-propyltriazol-4-yl)prop-2-enoic acid

(E)-2-amino-3-(3-propyltriazol-4-yl)prop-2-enoic acid (PubChem CID 114689935) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is (E)-2-amino-3-(3-propyltriazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-(3-propyltriazol-4-yl)prop-2-enoic acid
PubChem CID114689935
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Name(E)-2-amino-3-(3-propyltriazol-4-yl)prop-2-enoic acid
SMILESCCCn1nncc1/C=C(/N)C(=O)O
InChIInChI=1S/C8H12N4O2/c1-2-3-12-6(5-10-11-12)4-7(9)8(13)14/h4-5H,2-3,9H2,1H3,(H,13,14)/b7-4+
InChIKeyIFEJDYCEUXJSEZ-QPJJXVBHSA-N
XLogP0.07
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-(3-propyltriazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-(3-propyltriazol-4-yl)prop-2-enoic acid (CID 114689935) is (E)-2-amino-3-(3-propyltriazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-(3-propyltriazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-(3-propyltriazol-4-yl)prop-2-enoic acid is CCCn1nncc1/C=C(/N)C(=O)O.
What is the InChIKey of (E)-2-amino-3-(3-propyltriazol-4-yl)prop-2-enoic acid?
The InChIKey is IFEJDYCEUXJSEZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-2-3-12-6(5-10-11-12)4-7(9)8(13)14/h4-5H,2-3,9H2,1H3,(H,13,14)/b7-4+.
What are the key properties of (E)-2-amino-3-(3-propyltriazol-4-yl)prop-2-enoic acid?
(E)-2-amino-3-(3-propyltriazol-4-yl)prop-2-enoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-(3-propyltriazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 114689935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).