4-[(E)-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol

C17H15N5O4S — CID 135601538

IUPAC4-[(E)-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol
SMILESCc1nnc(SCc2ccccc2)n1/N=C/c1cc([N+](=O)[O-])c(O)cc1O
InChIInChI=1S/C17H15N5O4S/c1-11-19-20-17(27-10-12-5-3-2-4-6-12)21(11)18-9-13-7-14(22(25)26)16(24)8-15(13)23/h2-9,23-24H,10H2,1H3/b18-9+
InChIKeyMNEDONFOJTZSJP-GIJQJNRQSA-N
MW385.41 g/mol
LogP3.08
Rot. Bonds6

About 4-[(E)-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol

4-[(E)-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol (PubChem CID 135601538) has the molecular formula C17H15N5O4S and a molecular weight of 385.41 g/mol. Its IUPAC name is 4-[(E)-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol
PubChem CID135601538
Molecular FormulaC17H15N5O4S
Molecular Weight385.41 g/mol
Exact Mass385.08
IUPAC Name4-[(E)-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol
SMILESCc1nnc(SCc2ccccc2)n1/N=C/c1cc([N+](=O)[O-])c(O)cc1O
InChIInChI=1S/C17H15N5O4S/c1-11-19-20-17(27-10-12-5-3-2-4-6-12)21(11)18-9-13-7-14(22(25)26)16(24)8-15(13)23/h2-9,23-24H,10H2,1H3/b18-9+
InChIKeyMNEDONFOJTZSJP-GIJQJNRQSA-N
XLogP3.08
TPSA126.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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

4-[(E)-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-6-nitrobenzene-1,3-diol
CID 135667318
4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]-6-nitrobenzene-1,3-diol
CID 136874242
(Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-1-(2-ethoxyphenyl)methanimine
CID 7710719
4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol
CID 136874189
4-[(Z)-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol
CID 136874144
4-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline
CID 78529981
4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diolate
CID 7710847
4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol
CID 136832238
4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136873963
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(2-nitrophenyl)methanimine
CID 6892217
(Z,Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine
CID 7710783
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 4-[(E)-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol?
The IUPAC name of 4-[(E)-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol (CID 135601538) is 4-[(E)-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol.
What is the SMILES notation for 4-[(E)-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol?
The canonical SMILES for 4-[(E)-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol is Cc1nnc(SCc2ccccc2)n1/N=C/c1cc([N+](=O)[O-])c(O)cc1O.
What is the InChIKey of 4-[(E)-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol?
The InChIKey is MNEDONFOJTZSJP-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H15N5O4S/c1-11-19-20-17(27-10-12-5-3-2-4-6-12)21(11)18-9-13-7-14(22(25)26)16(24)8-15(13)23/h2-9,23-24H,10H2,1H3/b18-9+.
What are the key properties of 4-[(E)-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol?
4-[(E)-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol has a molecular weight of 385.41 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol is sourced from PubChem (CID 135601538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).