1-(5-nitro-2-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine

C13H14N6O2 — CID 23884700

IUPAC1-(5-nitro-2-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1ccc(N2CCCC2)c(C=Nn2cnnc2)c1
InChIInChI=1S/C13H14N6O2/c20-19(21)12-3-4-13(17-5-1-2-6-17)11(7-12)8-16-18-9-14-15-10-18/h3-4,7-10H,1-2,5-6H2
InChIKeyVYPGGVQFQKCFGX-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.67
Rot. Bonds4

About 1-(5-nitro-2-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine

1-(5-nitro-2-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 23884700) has the molecular formula C13H14N6O2 and a molecular weight of 286.29 g/mol. Its IUPAC name is 1-(5-nitro-2-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-(5-nitro-2-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID23884700
Molecular FormulaC13H14N6O2
Molecular Weight286.29 g/mol
Exact Mass286.12
IUPAC Name1-(5-nitro-2-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1ccc(N2CCCC2)c(C=Nn2cnnc2)c1
InChIInChI=1S/C13H14N6O2/c20-19(21)12-3-4-13(17-5-1-2-6-17)11(7-12)8-16-18-9-14-15-10-18/h3-4,7-10H,1-2,5-6H2
InChIKeyVYPGGVQFQKCFGX-UHFFFAOYSA-N
XLogP1.67
TPSA89.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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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Related Compounds

(5-nitro-2-piperidin-1-ylphenyl)methylidenehydrazine
CID 168531238
(E)-1-(2-chloro-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6861205
2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
(Z)-1-[5-nitro-2-[(1S,4R)-4,5,5-trimethyl-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 124529988
5-nitro-2-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol
CID 136759510
1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2311769
[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
CID 3604814
[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea
CID 98005259
(E)-1-(5-nitro-2-phenylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 21381198
(E)-1-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 21381196
N-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]benzamide
CID 2824719
N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
CID 3478213

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-2-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-(5-nitro-2-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine (CID 23884700) is 1-(5-nitro-2-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-(5-nitro-2-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-(5-nitro-2-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine is O=[N+]([O-])c1ccc(N2CCCC2)c(C=Nn2cnnc2)c1.
What is the InChIKey of 1-(5-nitro-2-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is VYPGGVQFQKCFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2/c20-19(21)12-3-4-13(17-5-1-2-6-17)11(7-12)8-16-18-9-14-15-10-18/h3-4,7-10H,1-2,5-6H2.
What are the key properties of 1-(5-nitro-2-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
1-(5-nitro-2-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 286.29 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-2-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 23884700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).