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

C5H6ClN3O2 — CID 138040013

IUPAC(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/c1ncn[nH]1
InChIInChI=1S/C5H5N3O2.ClH/c9-5(10)2-1-4-6-3-7-8-4;/h1-3H,(H,9,10)(H,6,7,8);1H/b2-1+;
InChIKeyCZJNJOGDGWXKJG-TYYBGVCCSA-N
MW175.58 g/mol
LogP0.32
Rot. Bonds2

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

(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid;hydrochloride (PubChem CID 138040013) has the molecular formula C5H6ClN3O2 and a molecular weight of 175.58 g/mol. Its IUPAC name is (E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid;hydrochloride
PubChem CID138040013
Molecular FormulaC5H6ClN3O2
Molecular Weight175.58 g/mol
Exact Mass175.01
IUPAC Name(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/c1ncn[nH]1
InChIInChI=1S/C5H5N3O2.ClH/c9-5(10)2-1-4-6-3-7-8-4;/h1-3H,(H,9,10)(H,6,7,8);1H/b2-1+;
InChIKeyCZJNJOGDGWXKJG-TYYBGVCCSA-N
XLogP0.32
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.58
LogP ≤ 50.32
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;hydrochloride?
The IUPAC name of (E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid;hydrochloride (CID 138040013) is (E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid;hydrochloride is Cl.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;hydrochloride?
The InChIKey is CZJNJOGDGWXKJG-TYYBGVCCSA-N. The full InChI is InChI=1S/C5H5N3O2.ClH/c9-5(10)2-1-4-6-3-7-8-4;/h1-3H,(H,9,10)(H,6,7,8);1H/b2-1+;.
What are the key properties of (E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid;hydrochloride?
(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid;hydrochloride has a molecular weight of 175.58 g/mol, XLogP of 0.32, 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;hydrochloride is sourced from PubChem (CID 138040013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).