methyl 4-chloro-3-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate

C15H11ClN4O3 — CID 954117

IUPACmethyl 4-chloro-3-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(-c2ccc(C=Nn3cnnc3)o2)c1
InChIInChI=1S/C15H11ClN4O3/c1-22-15(21)10-2-4-13(16)12(6-10)14-5-3-11(23-14)7-19-20-8-17-18-9-20/h2-9H,1H3
InChIKeyULDXRAHPXRIPEC-UHFFFAOYSA-N
MW330.73 g/mol
LogP2.86
Rot. Bonds4

About methyl 4-chloro-3-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate

methyl 4-chloro-3-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate (PubChem CID 954117) has the molecular formula C15H11ClN4O3 and a molecular weight of 330.73 g/mol. Its IUPAC name is methyl 4-chloro-3-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
PubChem CID954117
Molecular FormulaC15H11ClN4O3
Molecular Weight330.73 g/mol
Exact Mass330.05
IUPAC Namemethyl 4-chloro-3-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(-c2ccc(C=Nn3cnnc3)o2)c1
InChIInChI=1S/C15H11ClN4O3/c1-22-15(21)10-2-4-13(16)12(6-10)14-5-3-11(23-14)7-19-20-8-17-18-9-20/h2-9H,1H3
InChIKeyULDXRAHPXRIPEC-UHFFFAOYSA-N
XLogP2.86
TPSA82.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 52.86
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 methyl 4-chloro-3-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate?
The IUPAC name of methyl 4-chloro-3-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate (CID 954117) is methyl 4-chloro-3-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate is COC(=O)c1ccc(Cl)c(-c2ccc(C=Nn3cnnc3)o2)c1.
What is the InChIKey of methyl 4-chloro-3-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate?
The InChIKey is ULDXRAHPXRIPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O3/c1-22-15(21)10-2-4-13(16)12(6-10)14-5-3-11(23-14)7-19-20-8-17-18-9-20/h2-9H,1H3.
What are the key properties of methyl 4-chloro-3-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate?
methyl 4-chloro-3-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate has a molecular weight of 330.73 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate is sourced from PubChem (CID 954117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).