ethyl 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate

C20H21FN4O4S — CID 27777855

IUPACethyl 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1
InChIInChI=1S/C20H21FN4O4S/c1-2-28-18(26)16-6-9-29-17(16)13-30-20-23-22-19(24-7-10-27-11-8-24)25(20)15-5-3-4-14(21)12-15/h3-6,9,12H,2,7-8,10-11,13H2,1H3
InChIKeyBRYHTKJHGSIZEX-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.31
Rot. Bonds7

About ethyl 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate

ethyl 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate (PubChem CID 27777855) has the molecular formula C20H21FN4O4S and a molecular weight of 432.48 g/mol. Its IUPAC name is ethyl 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
PubChem CID27777855
Molecular FormulaC20H21FN4O4S
Molecular Weight432.48 g/mol
Exact Mass432.13
IUPAC Nameethyl 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1
InChIInChI=1S/C20H21FN4O4S/c1-2-28-18(26)16-6-9-29-17(16)13-30-20-23-22-19(24-7-10-27-11-8-24)25(20)15-5-3-4-14(21)12-15/h3-6,9,12H,2,7-8,10-11,13H2,1H3
InChIKeyBRYHTKJHGSIZEX-UHFFFAOYSA-N
XLogP3.31
TPSA82.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate with MolForge

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Related Compounds

1-[3-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone
CID 37253055
ethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40659833
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 51210135
5-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 60613550
N-(3-fluorophenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27762460
N-[1-(4-fluorophenyl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46827134
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone
CID 17471944
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 55392856
N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 27777974
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 24558452
N-[cyclopropyl-(4-methylphenyl)methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55540873
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40972786

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate (CID 27777855) is ethyl 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate is CCOC(=O)c1ccoc1CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1.
What is the InChIKey of ethyl 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate?
The InChIKey is BRYHTKJHGSIZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4S/c1-2-28-18(26)16-6-9-29-17(16)13-30-20-23-22-19(24-7-10-27-11-8-24)25(20)15-5-3-4-14(21)12-15/h3-6,9,12H,2,7-8,10-11,13H2,1H3.
What are the key properties of ethyl 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate?
ethyl 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate has a molecular weight of 432.48 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 27777855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).