(E)-1-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine

C13H9N7O2S — CID 21381196

IUPAC(E)-1-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1ccc(Sc2ncccn2)c(/C=N/n2cnnc2)c1
InChIInChI=1S/C13H9N7O2S/c21-20(22)11-2-3-12(23-13-14-4-1-5-15-13)10(6-11)7-18-19-8-16-17-9-19/h1-9H/b18-7+
InChIKeyJEDJDGZLQFADGM-CNHKJKLMSA-N
MW327.33 g/mol
LogP2.01
Rot. Bonds5

About (E)-1-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 21381196) has the molecular formula C13H9N7O2S and a molecular weight of 327.33 g/mol. Its IUPAC name is (E)-1-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID21381196
Molecular FormulaC13H9N7O2S
Molecular Weight327.33 g/mol
Exact Mass327.05
IUPAC Name(E)-1-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1ccc(Sc2ncccn2)c(/C=N/n2cnnc2)c1
InChIInChI=1S/C13H9N7O2S/c21-20(22)11-2-3-12(23-13-14-4-1-5-15-13)10(6-11)7-18-19-8-16-17-9-19/h1-9H/b18-7+
InChIKeyJEDJDGZLQFADGM-CNHKJKLMSA-N
XLogP2.01
TPSA111.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze (E)-1-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(5-nitro-2-phenylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 21381198
(E)-1-(2-chloro-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6861205
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
1-(5-nitro-2-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 23884700
1-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2275373
2-(3,4-dimethylanilino)-N-[(E)-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]acetamide
CID 126117747
1-[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 4613385
1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 73362660
(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
2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine
CID 56691356
(Z)-1-[1-(4-nitrophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5398415

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine (CID 21381196) is (E)-1-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine is O=[N+]([O-])c1ccc(Sc2ncccn2)c(/C=N/n2cnnc2)c1.
What is the InChIKey of (E)-1-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is JEDJDGZLQFADGM-CNHKJKLMSA-N. The full InChI is InChI=1S/C13H9N7O2S/c21-20(22)11-2-3-12(23-13-14-4-1-5-15-13)10(6-11)7-18-19-8-16-17-9-19/h1-9H/b18-7+.
What are the key properties of (E)-1-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 327.33 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 21381196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).