(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid

C5H5N3O2 — CID 83764773

IUPAC(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ncn[nH]1
InChIInChI=1S/C5H5N3O2/c9-5(10)2-1-4-6-3-7-8-4/h1-3H,(H,9,10)(H,6,7,8)/b2-1+
InChIKeyRTHKKPZTBOIQJE-OWOJBTEDSA-N
MW139.11 g/mol
LogP-0.10
Rot. Bonds2

About (E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid

(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid (PubChem CID 83764773) has the molecular formula C5H5N3O2 and a molecular weight of 139.11 g/mol. Its IUPAC name is (E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid
PubChem CID83764773
Molecular FormulaC5H5N3O2
Molecular Weight139.11 g/mol
Exact Mass139.04
IUPAC Name(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ncn[nH]1
InChIInChI=1S/C5H5N3O2/c9-5(10)2-1-4-6-3-7-8-4/h1-3H,(H,9,10)(H,6,7,8)/b2-1+
InChIKeyRTHKKPZTBOIQJE-OWOJBTEDSA-N
XLogP-0.10
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.11
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid (CID 83764773) is (E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid is O=C(O)/C=C/c1ncn[nH]1.
What is the InChIKey of (E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid?
The InChIKey is RTHKKPZTBOIQJE-OWOJBTEDSA-N. The full InChI is InChI=1S/C5H5N3O2/c9-5(10)2-1-4-6-3-7-8-4/h1-3H,(H,9,10)(H,6,7,8)/b2-1+.
What are the key properties of (E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid?
(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid has a molecular weight of 139.11 g/mol, XLogP of -0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 83764773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).