(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine

C17H15N5O2S — CID 110522259

IUPAC(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine
SMILESCSc1nnc(Cc2ccccc2)n1/N=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N5O2S/c1-25-17-20-19-16(11-13-5-3-2-4-6-13)21(17)18-12-14-7-9-15(10-8-14)22(23)24/h2-10,12H,11H2,1H3/b18-12-
InChIKeyFINKFFAIIUKWKF-PDGQHHTCSA-N
MW353.41 g/mol
LogP3.38
Rot. Bonds6

About (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine

(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine (PubChem CID 110522259) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine.

Molecular Properties

Compound Name(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine
PubChem CID110522259
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine
SMILESCSc1nnc(Cc2ccccc2)n1/N=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N5O2S/c1-25-17-20-19-16(11-13-5-3-2-4-6-13)21(17)18-12-14-7-9-15(10-8-14)22(23)24/h2-10,12H,11H2,1H3/b18-12-
InChIKeyFINKFFAIIUKWKF-PDGQHHTCSA-N
XLogP3.38
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.38
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

(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-chlorophenyl)methanimine
CID 110522248
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine
CID 110522255
3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 74636105
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(5-methylfuran-2-yl)methanimine
CID 110522142
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine
CID 110522232
N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine
CID 771840
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(1,2-dimethylindol-3-yl)methanimine
CID 110522262
4-[(Z)-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-chloro-6-ethoxyphenol
CID 136874228
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(2-methoxynaphthalen-1-yl)methanimine
CID 110522172
N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine
CID 781474
(E)-N-[3-[[2-methoxy-5-methyl-3-[[4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine
CID 23660607
N-benzyl-N-ethyl-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]aniline
CID 110522287

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine?
The IUPAC name of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine (CID 110522259) is (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine.
What is the SMILES notation for (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine?
The canonical SMILES for (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine is CSc1nnc(Cc2ccccc2)n1/N=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine?
The InChIKey is FINKFFAIIUKWKF-PDGQHHTCSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-25-17-20-19-16(11-13-5-3-2-4-6-13)21(17)18-12-14-7-9-15(10-8-14)22(23)24/h2-10,12H,11H2,1H3/b18-12-.
What are the key properties of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine?
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine has a molecular weight of 353.41 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine is sourced from PubChem (CID 110522259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).