[2-methoxy-4-[[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] furan-2-carboxylate

C22H18N4O4S — CID 4856528

IUPAC[2-methoxy-4-[[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(C=Nn2c(-c3ccccc3C)n[nH]c2=S)ccc1OC(=O)c1ccco1
InChIInChI=1S/C22H18N4O4S/c1-14-6-3-4-7-16(14)20-24-25-22(31)26(20)23-13-15-9-10-17(19(12-15)28-2)30-21(27)18-8-5-11-29-18/h3-13H,1-2H3,(H,25,31)
InChIKeyZHUJAQPJQKKLEQ-UHFFFAOYSA-N
MW434.48 g/mol
LogP4.62
Rot. Bonds6

About [2-methoxy-4-[[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] furan-2-carboxylate

[2-methoxy-4-[[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] furan-2-carboxylate (PubChem CID 4856528) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is [2-methoxy-4-[[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] furan-2-carboxylate
PubChem CID4856528
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC Name[2-methoxy-4-[[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(C=Nn2c(-c3ccccc3C)n[nH]c2=S)ccc1OC(=O)c1ccco1
InChIInChI=1S/C22H18N4O4S/c1-14-6-3-4-7-16(14)20-24-25-22(31)26(20)23-13-15-9-10-17(19(12-15)28-2)30-21(27)18-8-5-11-29-18/h3-13H,1-2H3,(H,25,31)
InChIKeyZHUJAQPJQKKLEQ-UHFFFAOYSA-N
XLogP4.62
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]-2-methoxyphenyl] furan-2-carboxylate
CID 9024509
[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] furan-2-carboxylate
CID 126152743
4-[(3-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 948388
[2-methoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate
CID 1281060
[4-(hydroxyiminomethyl)-2-methoxyphenyl] furan-2-carboxylate
CID 23822868
[2-methoxy-4-[[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate
CID 1417931
4-[(E)-benzylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6867331
3-(2-fluorophenyl)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630424
4-[(2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 1419287
4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6885401
3-(2-chlorophenyl)-4-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9174704
3-(furan-2-yl)-4-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9461696

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-methoxy-4-[[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] furan-2-carboxylate (CID 4856528) is [2-methoxy-4-[[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-methoxy-4-[[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-methoxy-4-[[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] furan-2-carboxylate is COc1cc(C=Nn2c(-c3ccccc3C)n[nH]c2=S)ccc1OC(=O)c1ccco1.
What is the InChIKey of [2-methoxy-4-[[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] furan-2-carboxylate?
The InChIKey is ZHUJAQPJQKKLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-14-6-3-4-7-16(14)20-24-25-22(31)26(20)23-13-15-9-10-17(19(12-15)28-2)30-21(27)18-8-5-11-29-18/h3-13H,1-2H3,(H,25,31).
What are the key properties of [2-methoxy-4-[[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] furan-2-carboxylate?
[2-methoxy-4-[[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] furan-2-carboxylate has a molecular weight of 434.48 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 4856528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).