(E)-1-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine

C13H8ClN5O3 — CID 6858632

IUPAC(E)-1-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/n3cnnc3)o2)c1
InChIInChI=1S/C13H8ClN5O3/c14-12-3-1-9(19(20)21)5-11(12)13-4-2-10(22-13)6-17-18-7-15-16-8-18/h1-8H/b17-6+
InChIKeyLEWBNSYNYCHEOD-UBKPWBPPSA-N
MW317.69 g/mol
LogP2.98
Rot. Bonds4

About (E)-1-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6858632) has the molecular formula C13H8ClN5O3 and a molecular weight of 317.69 g/mol. Its IUPAC name is (E)-1-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6858632
Molecular FormulaC13H8ClN5O3
Molecular Weight317.69 g/mol
Exact Mass317.03
IUPAC Name(E)-1-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/n3cnnc3)o2)c1
InChIInChI=1S/C13H8ClN5O3/c14-12-3-1-9(19(20)21)5-11(12)13-4-2-10(22-13)6-17-18-7-15-16-8-18/h1-8H/b17-6+
InChIKeyLEWBNSYNYCHEOD-UBKPWBPPSA-N
XLogP2.98
TPSA99.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine (CID 6858632) is (E)-1-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine is O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/n3cnnc3)o2)c1.
What is the InChIKey of (E)-1-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is LEWBNSYNYCHEOD-UBKPWBPPSA-N. The full InChI is InChI=1S/C13H8ClN5O3/c14-12-3-1-9(19(20)21)5-11(12)13-4-2-10(22-13)6-17-18-7-15-16-8-18/h1-8H/b17-6+.
What are the key properties of (E)-1-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 317.69 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6858632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).