(E)-1-(4-chloro-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine

C9H6ClN5O2 — CID 6858725

IUPAC(E)-1-(4-chloro-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1cc(/C=N/n2cnnc2)ccc1Cl
InChIInChI=1S/C9H6ClN5O2/c10-8-2-1-7(3-9(8)15(16)17)4-13-14-5-11-12-6-14/h1-6H/b13-4+
InChIKeyANDYHDJPEUYKFP-YIXHJXPBSA-N
MW251.63 g/mol
LogP1.72
Rot. Bonds3

About (E)-1-(4-chloro-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-(4-chloro-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6858725) has the molecular formula C9H6ClN5O2 and a molecular weight of 251.63 g/mol. Its IUPAC name is (E)-1-(4-chloro-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(4-chloro-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6858725
Molecular FormulaC9H6ClN5O2
Molecular Weight251.63 g/mol
Exact Mass251.02
IUPAC Name(E)-1-(4-chloro-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1cc(/C=N/n2cnnc2)ccc1Cl
InChIInChI=1S/C9H6ClN5O2/c10-8-2-1-7(3-9(8)15(16)17)4-13-14-5-11-12-6-14/h1-6H/b13-4+
InChIKeyANDYHDJPEUYKFP-YIXHJXPBSA-N
XLogP1.72
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.63
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-chloro-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(4-chloro-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine (CID 6858725) is (E)-1-(4-chloro-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(4-chloro-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(4-chloro-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine is O=[N+]([O-])c1cc(/C=N/n2cnnc2)ccc1Cl.
What is the InChIKey of (E)-1-(4-chloro-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is ANDYHDJPEUYKFP-YIXHJXPBSA-N. The full InChI is InChI=1S/C9H6ClN5O2/c10-8-2-1-7(3-9(8)15(16)17)4-13-14-5-11-12-6-14/h1-6H/b13-4+.
What are the key properties of (E)-1-(4-chloro-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-(4-chloro-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 251.63 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloro-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6858725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).