4-[(Z)-[3-[(4-propan-2-ylphenoxy)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate

C20H19N4O3S- — CID 8865001

IUPAC4-[(Z)-[3-[(4-propan-2-ylphenoxy)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
SMILESCC(C)c1ccc(OCc2n[nH]c(=S)n2/N=C\c2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C20H20N4O3S/c1-13(2)15-7-9-17(10-8-15)27-12-18-22-23-20(28)24(18)21-11-14-3-5-16(6-4-14)19(25)26/h3-11,13H,12H2,1-2H3,(H,23,28)(H,25,26)/p-1/b21-11-
InChIKeyVFPXDTGBNACOSP-NHDPSOOVSA-M
MW395.46 g/mol
LogP2.89
Rot. Bonds7

About 4-[(Z)-[3-[(4-propan-2-ylphenoxy)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate

4-[(Z)-[3-[(4-propan-2-ylphenoxy)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate (PubChem CID 8865001) has the molecular formula C20H19N4O3S- and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[(Z)-[3-[(4-propan-2-ylphenoxy)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate.

Molecular Properties

Compound Name4-[(Z)-[3-[(4-propan-2-ylphenoxy)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
PubChem CID8865001
Molecular FormulaC20H19N4O3S-
Molecular Weight395.46 g/mol
Exact Mass395.12
IUPAC Name4-[(Z)-[3-[(4-propan-2-ylphenoxy)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
SMILESCC(C)c1ccc(OCc2n[nH]c(=S)n2/N=C\c2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C20H20N4O3S/c1-13(2)15-7-9-17(10-8-15)27-12-18-22-23-20(28)24(18)21-11-14-3-5-16(6-4-14)19(25)26/h3-11,13H,12H2,1-2H3,(H,23,28)(H,25,26)/p-1/b21-11-
InChIKeyVFPXDTGBNACOSP-NHDPSOOVSA-M
XLogP2.89
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 8864793
4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 135776672
3-[(4-chlorophenoxy)methyl]-4-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465587
4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 135776674
4-[(E)-(4-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6870063
3-[(4-chlorophenoxy)methyl]-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135811462
3-[(4-chlorophenoxy)methyl]-4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135811463
4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1322731
4-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 940388
3-ethyl-4-[(Z)-[4-(3-methylbutoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9316392
4-[(E)-(4-methoxyphenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 10906359
2-[4-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate
CID 9293660

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-[(4-propan-2-ylphenoxy)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate?
The IUPAC name of 4-[(Z)-[3-[(4-propan-2-ylphenoxy)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate (CID 8865001) is 4-[(Z)-[3-[(4-propan-2-ylphenoxy)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate.
What is the SMILES notation for 4-[(Z)-[3-[(4-propan-2-ylphenoxy)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate?
The canonical SMILES for 4-[(Z)-[3-[(4-propan-2-ylphenoxy)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate is CC(C)c1ccc(OCc2n[nH]c(=S)n2/N=C\c2ccc(C(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[(Z)-[3-[(4-propan-2-ylphenoxy)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate?
The InChIKey is VFPXDTGBNACOSP-NHDPSOOVSA-M. The full InChI is InChI=1S/C20H20N4O3S/c1-13(2)15-7-9-17(10-8-15)27-12-18-22-23-20(28)24(18)21-11-14-3-5-16(6-4-14)19(25)26/h3-11,13H,12H2,1-2H3,(H,23,28)(H,25,26)/p-1/b21-11-.
What are the key properties of 4-[(Z)-[3-[(4-propan-2-ylphenoxy)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate?
4-[(Z)-[3-[(4-propan-2-ylphenoxy)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate has a molecular weight of 395.46 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-[(4-propan-2-ylphenoxy)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate is sourced from PubChem (CID 8865001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).