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

C15H12N4O3S — CID 5424838

IUPACmethyl 4-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\n2c(-c3ccco3)n[nH]c2=S)cc1
InChIInChI=1S/C15H12N4O3S/c1-21-14(20)11-6-4-10(5-7-11)9-16-19-13(17-18-15(19)23)12-3-2-8-22-12/h2-9H,1H3,(H,18,23)/b16-9-
InChIKeyABFFQNIZKUXITR-SXGWCWSVSA-N
MW328.35 g/mol
LogP2.87
Rot. Bonds4

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

methyl 4-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate (PubChem CID 5424838) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is methyl 4-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
PubChem CID5424838
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Namemethyl 4-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\n2c(-c3ccco3)n[nH]c2=S)cc1
InChIInChI=1S/C15H12N4O3S/c1-21-14(20)11-6-4-10(5-7-11)9-16-19-13(17-18-15(19)23)12-3-2-8-22-12/h2-9H,1H3,(H,18,23)/b16-9-
InChIKeyABFFQNIZKUXITR-SXGWCWSVSA-N
XLogP2.87
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.87
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'}

Analyze methyl 4-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate with MolForge

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Related Compounds

4-(benzylideneamino)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 668565
4-[(Z)-benzylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5390462
methyl 4-[[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 3817738
ethyl 4-[5-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]furan-2-yl]benzoate
CID 9461723
3-(furan-2-yl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390484
methyl 4-[(E)-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 6861214
methyl 4-[(E)-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
CID 6858900
methyl 4-[[3-(3-phenyl-1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 1402874
methyl 4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 9183612
3-(furan-2-yl)-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425008
4-[(Z)-(3-ethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520931
3-(furan-2-yl)-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135749537

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate (CID 5424838) is methyl 4-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate is COC(=O)c1ccc(/C=N\n2c(-c3ccco3)n[nH]c2=S)cc1.
What is the InChIKey of methyl 4-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate?
The InChIKey is ABFFQNIZKUXITR-SXGWCWSVSA-N. The full InChI is InChI=1S/C15H12N4O3S/c1-21-14(20)11-6-4-10(5-7-11)9-16-19-13(17-18-15(19)23)12-3-2-8-22-12/h2-9H,1H3,(H,18,23)/b16-9-.
What are the key properties of methyl 4-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate?
methyl 4-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate has a molecular weight of 328.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate is sourced from PubChem (CID 5424838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).