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

C15H11N5O2S — CID 21381198

IUPAC(E)-1-(5-nitro-2-phenylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1ccc(Sc2ccccc2)c(/C=N/n2cnnc2)c1
InChIInChI=1S/C15H11N5O2S/c21-20(22)13-6-7-15(23-14-4-2-1-3-5-14)12(8-13)9-18-19-10-16-17-11-19/h1-11H/b18-9+
InChIKeyBYIHQSPKEKDFMO-GIJQJNRQSA-N
MW325.35 g/mol
LogP3.22
Rot. Bonds5

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

(E)-1-(5-nitro-2-phenylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 21381198) has the molecular formula C15H11N5O2S and a molecular weight of 325.35 g/mol. Its IUPAC name is (E)-1-(5-nitro-2-phenylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(5-nitro-2-phenylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID21381198
Molecular FormulaC15H11N5O2S
Molecular Weight325.35 g/mol
Exact Mass325.06
IUPAC Name(E)-1-(5-nitro-2-phenylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1ccc(Sc2ccccc2)c(/C=N/n2cnnc2)c1
InChIInChI=1S/C15H11N5O2S/c21-20(22)13-6-7-15(23-14-4-2-1-3-5-14)12(8-13)9-18-19-10-16-17-11-19/h1-11H/b18-9+
InChIKeyBYIHQSPKEKDFMO-GIJQJNRQSA-N
XLogP3.22
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

(E)-1-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 21381196
(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
N-(4-methylphenyl)-1-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methanimine
CID 126125677
1-[[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168631390
1-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168631022
1-[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 4613385
4-nitro-2-phenylsulfanylbenzonitrile
CID 10332630
N-(3-bromophenyl)-1-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanimine
CID 126137657

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-nitro-2-phenylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(5-nitro-2-phenylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine (CID 21381198) is (E)-1-(5-nitro-2-phenylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(5-nitro-2-phenylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(5-nitro-2-phenylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine is O=[N+]([O-])c1ccc(Sc2ccccc2)c(/C=N/n2cnnc2)c1.
What is the InChIKey of (E)-1-(5-nitro-2-phenylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is BYIHQSPKEKDFMO-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H11N5O2S/c21-20(22)13-6-7-15(23-14-4-2-1-3-5-14)12(8-13)9-18-19-10-16-17-11-19/h1-11H/b18-9+.
What are the key properties of (E)-1-(5-nitro-2-phenylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-(5-nitro-2-phenylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 325.35 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-nitro-2-phenylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 21381198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).