(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enal

C11H8ClN3O — CID 88906657

IUPAC(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enal
SMILESO=C/C=C/n1cnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C11H8ClN3O/c12-10-4-1-3-9(7-10)11-13-8-15(14-11)5-2-6-16/h1-8H/b5-2+
InChIKeyJFISFPXHDMKHAP-GORDUTHDSA-N
MW233.66 g/mol
LogP2.27
Rot. Bonds3

About (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enal

(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enal (PubChem CID 88906657) has the molecular formula C11H8ClN3O and a molecular weight of 233.66 g/mol. Its IUPAC name is (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enal
PubChem CID88906657
Molecular FormulaC11H8ClN3O
Molecular Weight233.66 g/mol
Exact Mass233.04
IUPAC Name(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enal
SMILESO=C/C=C/n1cnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C11H8ClN3O/c12-10-4-1-3-9(7-10)11-13-8-15(14-11)5-2-6-16/h1-8H/b5-2+
InChIKeyJFISFPXHDMKHAP-GORDUTHDSA-N
XLogP2.27
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.66
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enal?
The IUPAC name of (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enal (CID 88906657) is (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enal?
The canonical SMILES for (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enal is O=C/C=C/n1cnc(-c2cccc(Cl)c2)n1.
What is the InChIKey of (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enal?
The InChIKey is JFISFPXHDMKHAP-GORDUTHDSA-N. The full InChI is InChI=1S/C11H8ClN3O/c12-10-4-1-3-9(7-10)11-13-8-15(14-11)5-2-6-16/h1-8H/b5-2+.
What are the key properties of (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enal?
(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enal has a molecular weight of 233.66 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enal is sourced from PubChem (CID 88906657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).