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

C19H18N4O3S — CID 9358444

IUPACethyl 4-[5-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N\n3c(C4CC4)n[nH]c3=S)o2)cc1
InChIInChI=1S/C19H18N4O3S/c1-2-25-18(24)14-7-3-12(4-8-14)16-10-9-15(26-16)11-20-23-17(13-5-6-13)21-22-19(23)27/h3-4,7-11,13H,2,5-6H2,1H3,(H,22,27)/b20-11-
InChIKeyXIOJQTXRGRVABW-JAIQZWGSSA-N
MW382.45 g/mol
LogP4.14
Rot. Bonds6

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

ethyl 4-[5-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]furan-2-yl]benzoate (PubChem CID 9358444) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]furan-2-yl]benzoate
PubChem CID9358444
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Nameethyl 4-[5-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N\n3c(C4CC4)n[nH]c3=S)o2)cc1
InChIInChI=1S/C19H18N4O3S/c1-2-25-18(24)14-7-3-12(4-8-14)16-10-9-15(26-16)11-20-23-17(13-5-6-13)21-22-19(23)27/h3-4,7-11,13H,2,5-6H2,1H3,(H,22,27)/b20-11-
InChIKeyXIOJQTXRGRVABW-JAIQZWGSSA-N
XLogP4.14
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 54.14
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]furan-2-yl]benzoate (CID 9358444) is ethyl 4-[5-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=N\n3c(C4CC4)n[nH]c3=S)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]furan-2-yl]benzoate?
The InChIKey is XIOJQTXRGRVABW-JAIQZWGSSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-2-25-18(24)14-7-3-12(4-8-14)16-10-9-15(26-16)11-20-23-17(13-5-6-13)21-22-19(23)27/h3-4,7-11,13H,2,5-6H2,1H3,(H,22,27)/b20-11-.
What are the key properties of ethyl 4-[5-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]furan-2-yl]benzoate?
ethyl 4-[5-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]furan-2-yl]benzoate has a molecular weight of 382.45 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]furan-2-yl]benzoate is sourced from PubChem (CID 9358444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).