(Z)-1-[1-(4-nitrophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine

C13H10N6O2 — CID 5398415

IUPAC(Z)-1-[1-(4-nitrophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1ccc(-n2cccc2/C=N\n2cnnc2)cc1
InChIInChI=1S/C13H10N6O2/c20-19(21)12-5-3-11(4-6-12)18-7-1-2-13(18)8-16-17-9-14-15-10-17/h1-10H/b16-8-
InChIKeyCIUCOPGBPPQZGC-PXNMLYILSA-N
MW282.26 g/mol
LogP1.86
Rot. Bonds4

About (Z)-1-[1-(4-nitrophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine

(Z)-1-[1-(4-nitrophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 5398415) has the molecular formula C13H10N6O2 and a molecular weight of 282.26 g/mol. Its IUPAC name is (Z)-1-[1-(4-nitrophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-[1-(4-nitrophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID5398415
Molecular FormulaC13H10N6O2
Molecular Weight282.26 g/mol
Exact Mass282.09
IUPAC Name(Z)-1-[1-(4-nitrophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1ccc(-n2cccc2/C=N\n2cnnc2)cc1
InChIInChI=1S/C13H10N6O2/c20-19(21)12-5-3-11(4-6-12)18-7-1-2-13(18)8-16-17-9-14-15-10-17/h1-10H/b16-8-
InChIKeyCIUCOPGBPPQZGC-PXNMLYILSA-N
XLogP1.86
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'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 (Z)-1-[1-(4-nitrophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-[1-(4-nitrophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine (CID 5398415) is (Z)-1-[1-(4-nitrophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-[1-(4-nitrophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-[1-(4-nitrophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine is O=[N+]([O-])c1ccc(-n2cccc2/C=N\n2cnnc2)cc1.
What is the InChIKey of (Z)-1-[1-(4-nitrophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is CIUCOPGBPPQZGC-PXNMLYILSA-N. The full InChI is InChI=1S/C13H10N6O2/c20-19(21)12-5-3-11(4-6-12)18-7-1-2-13(18)8-16-17-9-14-15-10-17/h1-10H/b16-8-.
What are the key properties of (Z)-1-[1-(4-nitrophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine?
(Z)-1-[1-(4-nitrophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 282.26 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[1-(4-nitrophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5398415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).