ethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate

C13H12ClN3O2 — CID 53386344

IUPACethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C13H12ClN3O2/c1-2-19-12(18)6-7-17-9-15-13(16-17)10-4-3-5-11(14)8-10/h3-9H,2H2,1H3/b7-6-
InChIKeyZIDYPKUSLUFJCE-SREVYHEPSA-N
MW277.71 g/mol
LogP2.63
Rot. Bonds4

About ethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate

ethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53386344) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is ethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53386344
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Nameethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C13H12ClN3O2/c1-2-19-12(18)6-7-17-9-15-13(16-17)10-4-3-5-11(14)8-10/h3-9H,2H2,1H3/b7-6-
InChIKeyZIDYPKUSLUFJCE-SREVYHEPSA-N
XLogP2.63
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 53386344) is ethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is CCOC(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1.
What is the InChIKey of ethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is ZIDYPKUSLUFJCE-SREVYHEPSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-2-19-12(18)6-7-17-9-15-13(16-17)10-4-3-5-11(14)8-10/h3-9H,2H2,1H3/b7-6-.
What are the key properties of ethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
ethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 277.71 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53386344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).