N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

C18H20N4O3S — CID 6495382

IUPACN-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCCn1c(CNC(=O)c2ccco2)nnc1SCCOc1ccccc1
InChIInChI=1S/C18H20N4O3S/c1-2-22-16(13-19-17(23)15-9-6-10-25-15)20-21-18(22)26-12-11-24-14-7-4-3-5-8-14/h3-10H,2,11-13H2,1H3,(H,19,23)
InChIKeyAOHWMAAUPMSKIM-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.99
Rot. Bonds9

About N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 6495382) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID6495382
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC NameN-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCCn1c(CNC(=O)c2ccco2)nnc1SCCOc1ccccc1
InChIInChI=1S/C18H20N4O3S/c1-2-22-16(13-19-17(23)15-9-6-10-25-15)20-21-18(22)26-12-11-24-14-7-4-3-5-8-14/h3-10H,2,11-13H2,1H3,(H,19,23)
InChIKeyAOHWMAAUPMSKIM-UHFFFAOYSA-N
XLogP2.99
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 6495382) is N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is CCn1c(CNC(=O)c2ccco2)nnc1SCCOc1ccccc1.
What is the InChIKey of N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is AOHWMAAUPMSKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-2-22-16(13-19-17(23)15-9-6-10-25-15)20-21-18(22)26-12-11-24-14-7-4-3-5-8-14/h3-10H,2,11-13H2,1H3,(H,19,23).
What are the key properties of N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 372.45 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 6495382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).