(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine

C20H20N6O2S — CID 94849783

IUPAC(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine
SMILESO=[N+]([O-])c1cc(/C=N\n2cnnc2SCc2ccccc2)ccc1N1CCCC1
InChIInChI=1S/C20H20N6O2S/c27-26(28)19-12-17(8-9-18(19)24-10-4-5-11-24)13-22-25-15-21-23-20(25)29-14-16-6-2-1-3-7-16/h1-3,6-9,12-13,15H,4-5,10-11,14H2/b22-13-
InChIKeyWVQVQDVMRQBJFB-XKZIYDEJSA-N
MW408.49 g/mol
LogP3.96
Rot. Bonds7

About (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine

(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine (PubChem CID 94849783) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine.

Molecular Properties

Compound Name(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine
PubChem CID94849783
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine
SMILESO=[N+]([O-])c1cc(/C=N\n2cnnc2SCc2ccccc2)ccc1N1CCCC1
InChIInChI=1S/C20H20N6O2S/c27-26(28)19-12-17(8-9-18(19)24-10-4-5-11-24)13-22-25-15-21-23-20(25)29-14-16-6-2-1-3-7-16/h1-3,6-9,12-13,15H,4-5,10-11,14H2/b22-13-
InChIKeyWVQVQDVMRQBJFB-XKZIYDEJSA-N
XLogP3.96
TPSA89.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 23762502
4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diolate
CID 7710847
4-[(E)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-nitrophenol
CID 135667341
1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3916685
(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[2-[(2S)-2-ethylpiperidin-1-yl]-5-nitrophenyl]methanimine
CID 94849777
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-piperidin-1-ylphenyl)methanimine
CID 3618069
4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenol
CID 136801945
(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-nitrophenyl)methanimine
CID 7574918
4-methyl-1-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]imidazol-2-amine
CID 168630983
4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-6-nitrophenol
CID 135667254
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2-chloro-6-fluorophenyl)methanimine
CID 6863736
4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-bromobenzene-1,3-diol
CID 135841690

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine?
The IUPAC name of (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine (CID 94849783) is (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine.
What is the SMILES notation for (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine?
The canonical SMILES for (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine is O=[N+]([O-])c1cc(/C=N\n2cnnc2SCc2ccccc2)ccc1N1CCCC1.
What is the InChIKey of (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine?
The InChIKey is WVQVQDVMRQBJFB-XKZIYDEJSA-N. The full InChI is InChI=1S/C20H20N6O2S/c27-26(28)19-12-17(8-9-18(19)24-10-4-5-11-24)13-22-25-15-21-23-20(25)29-14-16-6-2-1-3-7-16/h1-3,6-9,12-13,15H,4-5,10-11,14H2/b22-13-.
What are the key properties of (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine?
(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine has a molecular weight of 408.49 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine is sourced from PubChem (CID 94849783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).