methyl 5-[[1-[(Z)-[3-(difluoromethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-yl]oxymethyl]furan-2-carboxylate

C21H16F2N4O4S — CID 6313182

IUPACmethyl 5-[[1-[(Z)-[3-(difluoromethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-yl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2ccc3ccccc3c2/C=N\n2c(C(F)F)n[nH]c2=S)o1
InChIInChI=1S/C21H16F2N4O4S/c1-29-20(28)17-9-7-13(31-17)11-30-16-8-6-12-4-2-3-5-14(12)15(16)10-24-27-19(18(22)23)25-26-21(27)32/h2-10,18H,11H2,1H3,(H,26,32)/b24-10-
InChIKeyIOTLJMRAGPAMLU-VROXFSQNSA-N
MW458.45 g/mol
LogP4.87
Rot. Bonds7

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

methyl 5-[[1-[(Z)-[3-(difluoromethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-yl]oxymethyl]furan-2-carboxylate (PubChem CID 6313182) has the molecular formula C21H16F2N4O4S and a molecular weight of 458.45 g/mol. Its IUPAC name is methyl 5-[[1-[(Z)-[3-(difluoromethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-yl]oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-[(Z)-[3-(difluoromethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-yl]oxymethyl]furan-2-carboxylate
PubChem CID6313182
Molecular FormulaC21H16F2N4O4S
Molecular Weight458.45 g/mol
Exact Mass458.09
IUPAC Namemethyl 5-[[1-[(Z)-[3-(difluoromethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-yl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2ccc3ccccc3c2/C=N\n2c(C(F)F)n[nH]c2=S)o1
InChIInChI=1S/C21H16F2N4O4S/c1-29-20(28)17-9-7-13(31-17)11-30-16-8-6-12-4-2-3-5-14(12)15(16)10-24-27-19(18(22)23)25-26-21(27)32/h2-10,18H,11H2,1H3,(H,26,32)/b24-10-
InChIKeyIOTLJMRAGPAMLU-VROXFSQNSA-N
XLogP4.87
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 5-[[4-[(E)-[3-(difluoromethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 19581273
methyl 5-[[2,6-dimethoxy-4-[(E)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 17021535
methyl 5-[[2,6-dimethoxy-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 6314006
3-(difluoromethyl)-4-[[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4776208
methyl 5-[[1-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]furan-2-carboxylate
CID 168623538
4-[(2-ethoxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22771250
4-[(Z)-[2-(difluoromethoxy)naphthalen-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 9359203
4-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
CID 4775818
3-cyclopropyl-4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358209
4-[(E)-(2-butoxynaphthalen-1-yl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione
CID 110341412
3-tert-butyl-4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411905
4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6885223

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-[(Z)-[3-(difluoromethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-yl]oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[1-[(Z)-[3-(difluoromethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-yl]oxymethyl]furan-2-carboxylate (CID 6313182) is methyl 5-[[1-[(Z)-[3-(difluoromethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-yl]oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-[(Z)-[3-(difluoromethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-yl]oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[1-[(Z)-[3-(difluoromethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-yl]oxymethyl]furan-2-carboxylate is COC(=O)c1ccc(COc2ccc3ccccc3c2/C=N\n2c(C(F)F)n[nH]c2=S)o1.
What is the InChIKey of methyl 5-[[1-[(Z)-[3-(difluoromethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-yl]oxymethyl]furan-2-carboxylate?
The InChIKey is IOTLJMRAGPAMLU-VROXFSQNSA-N. The full InChI is InChI=1S/C21H16F2N4O4S/c1-29-20(28)17-9-7-13(31-17)11-30-16-8-6-12-4-2-3-5-14(12)15(16)10-24-27-19(18(22)23)25-26-21(27)32/h2-10,18H,11H2,1H3,(H,26,32)/b24-10-.
What are the key properties of methyl 5-[[1-[(Z)-[3-(difluoromethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-yl]oxymethyl]furan-2-carboxylate?
methyl 5-[[1-[(Z)-[3-(difluoromethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-yl]oxymethyl]furan-2-carboxylate has a molecular weight of 458.45 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-[(Z)-[3-(difluoromethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-yl]oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 6313182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).