(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine

C16H13N5O2S — CID 5343377

IUPAC(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/n2cnnc2SCc2ccccc2)cc1
InChIInChI=1S/C16H13N5O2S/c22-21(23)15-8-6-13(7-9-15)10-18-20-12-17-19-16(20)24-11-14-4-2-1-3-5-14/h1-10,12H,11H2/b18-10+
InChIKeyATHCXGFJQKMRRF-VCHYOVAHSA-N
MW339.38 g/mol
LogP3.36
Rot. Bonds6

About (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine

(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine (PubChem CID 5343377) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine.

Molecular Properties

Compound Name(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine
PubChem CID5343377
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC Name(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/n2cnnc2SCc2ccccc2)cc1
InChIInChI=1S/C16H13N5O2S/c22-21(23)15-8-6-13(7-9-15)10-18-20-12-17-19-16(20)24-11-14-4-2-1-3-5-14/h1-10,12H,11H2/b18-10+
InChIKeyATHCXGFJQKMRRF-VCHYOVAHSA-N
XLogP3.36
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.36
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine?
The IUPAC name of (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine (CID 5343377) is (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine.
What is the SMILES notation for (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine?
The canonical SMILES for (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine is O=[N+]([O-])c1ccc(/C=N/n2cnnc2SCc2ccccc2)cc1.
What is the InChIKey of (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine?
The InChIKey is ATHCXGFJQKMRRF-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H13N5O2S/c22-21(23)15-8-6-13(7-9-15)10-18-20-12-17-19-16(20)24-11-14-4-2-1-3-5-14/h1-10,12H,11H2/b18-10+.
What are the key properties of (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine?
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine has a molecular weight of 339.38 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine is sourced from PubChem (CID 5343377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).