(Z)-N-[3-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methanimine

C23H27N5O4S — CID 123076853

IUPAC(Z)-N-[3-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methanimine
SMILESCCc1nnc(SCc2cccc(C)c2)n1/N=C\c1cc(OC)c(OC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H27N5O4S/c1-6-21-25-26-23(33-14-17-9-7-8-16(4)10-17)27(21)24-13-18-11-19(28(29)30)22(32-15(2)3)20(12-18)31-5/h7-13,15H,6,14H2,1-5H3/b24-13-
InChIKeyAKYJJSUGRCEQTE-CFRMEGHHSA-N
MW469.57 g/mol
LogP5.03
Rot. Bonds10

About (Z)-N-[3-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methanimine

(Z)-N-[3-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methanimine (PubChem CID 123076853) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is (Z)-N-[3-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methanimine.

Molecular Properties

Compound Name(Z)-N-[3-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methanimine
PubChem CID123076853
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Name(Z)-N-[3-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methanimine
SMILESCCc1nnc(SCc2cccc(C)c2)n1/N=C\c1cc(OC)c(OC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H27N5O4S/c1-6-21-25-26-23(33-14-17-9-7-8-16(4)10-17)27(21)24-13-18-11-19(28(29)30)22(32-15(2)3)20(12-18)31-5/h7-13,15H,6,14H2,1-5H3/b24-13-
InChIKeyAKYJJSUGRCEQTE-CFRMEGHHSA-N
XLogP5.03
TPSA104.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

4-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519598
(Z)-1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110521985
3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405313
6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126285720
N-benzyl-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline
CID 50887236
4-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519982
3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126305879
3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126284166
3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126288556
ethyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate
CID 126300077
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methylphenyl)methanimine
CID 110521798
5-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 50887234

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methanimine?
The IUPAC name of (Z)-N-[3-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methanimine (CID 123076853) is (Z)-N-[3-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methanimine.
What is the SMILES notation for (Z)-N-[3-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methanimine?
The canonical SMILES for (Z)-N-[3-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methanimine is CCc1nnc(SCc2cccc(C)c2)n1/N=C\c1cc(OC)c(OC(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of (Z)-N-[3-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methanimine?
The InChIKey is AKYJJSUGRCEQTE-CFRMEGHHSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-6-21-25-26-23(33-14-17-9-7-8-16(4)10-17)27(21)24-13-18-11-19(28(29)30)22(32-15(2)3)20(12-18)31-5/h7-13,15H,6,14H2,1-5H3/b24-13-.
What are the key properties of (Z)-N-[3-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methanimine?
(Z)-N-[3-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methanimine has a molecular weight of 469.57 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methanimine is sourced from PubChem (CID 123076853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).