ethyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate

C16H13ClN4O3 — CID 654550

IUPACethyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
SMILESCCOC(=O)c1cc(-c2ccc(C=Nn3cnnc3)o2)ccc1Cl
InChIInChI=1S/C16H13ClN4O3/c1-2-23-16(22)13-7-11(3-5-14(13)17)15-6-4-12(24-15)8-20-21-9-18-19-10-21/h3-10H,2H2,1H3
InChIKeyCKULKCOMIUQYDK-UHFFFAOYSA-N
MW344.76 g/mol
LogP3.25
Rot. Bonds5

About ethyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate

ethyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate (PubChem CID 654550) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is ethyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
PubChem CID654550
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Nameethyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
SMILESCCOC(=O)c1cc(-c2ccc(C=Nn3cnnc3)o2)ccc1Cl
InChIInChI=1S/C16H13ClN4O3/c1-2-23-16(22)13-7-11(3-5-14(13)17)15-6-4-12(24-15)8-20-21-9-18-19-10-21/h3-10H,2H2,1H3
InChIKeyCKULKCOMIUQYDK-UHFFFAOYSA-N
XLogP3.25
TPSA82.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate?
The IUPAC name of ethyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate (CID 654550) is ethyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate is CCOC(=O)c1cc(-c2ccc(C=Nn3cnnc3)o2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate?
The InChIKey is CKULKCOMIUQYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c1-2-23-16(22)13-7-11(3-5-14(13)17)15-6-4-12(24-15)8-20-21-9-18-19-10-21/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate?
ethyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate has a molecular weight of 344.76 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate is sourced from PubChem (CID 654550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).