1-(4-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanimine

C9H7N5O2 — CID 676571

IUPAC1-(4-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanimine
SMILESO=[N+]([O-])c1ccc(C=Nc2ncn[nH]2)cc1
InChIInChI=1S/C9H7N5O2/c15-14(16)8-3-1-7(2-4-8)5-10-9-11-6-12-13-9/h1-6H,(H,11,12,13)
InChIKeyVJSLKKKDXDNDLN-UHFFFAOYSA-N
MW217.19 g/mol
LogP1.46
Rot. Bonds3

About 1-(4-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanimine

1-(4-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanimine (PubChem CID 676571) has the molecular formula C9H7N5O2 and a molecular weight of 217.19 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanimine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanimine
PubChem CID676571
Molecular FormulaC9H7N5O2
Molecular Weight217.19 g/mol
Exact Mass217.06
IUPAC Name1-(4-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanimine
SMILESO=[N+]([O-])c1ccc(C=Nc2ncn[nH]2)cc1
InChIInChI=1S/C9H7N5O2/c15-14(16)8-3-1-7(2-4-8)5-10-9-11-6-12-13-9/h1-6H,(H,11,12,13)
InChIKeyVJSLKKKDXDNDLN-UHFFFAOYSA-N
XLogP1.46
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(4-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanimine?
The IUPAC name of 1-(4-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanimine (CID 676571) is 1-(4-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanimine.
What is the SMILES notation for 1-(4-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanimine?
The canonical SMILES for 1-(4-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanimine is O=[N+]([O-])c1ccc(C=Nc2ncn[nH]2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanimine?
The InChIKey is VJSLKKKDXDNDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O2/c15-14(16)8-3-1-7(2-4-8)5-10-9-11-6-12-13-9/h1-6H,(H,11,12,13).
What are the key properties of 1-(4-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanimine?
1-(4-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanimine has a molecular weight of 217.19 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanimine is sourced from PubChem (CID 676571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).