methyl 3-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

C21H23FN4O3S — CID 37135033

IUPACmethyl 3-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H23FN4O3S/c1-28-20(27)19-15(9-12-29-19)14-30-21-24-23-18(13-25-10-3-2-4-11-25)26(21)17-7-5-16(22)6-8-17/h5-9,12H,2-4,10-11,13-14H2,1H3
InChIKeyAEIWLJWCXYXOCZ-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.06
Rot. Bonds7

About methyl 3-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

methyl 3-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 37135033) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is methyl 3-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID37135033
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Namemethyl 3-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H23FN4O3S/c1-28-20(27)19-15(9-12-29-19)14-30-21-24-23-18(13-25-10-3-2-4-11-25)26(21)17-7-5-16(22)6-8-17/h5-9,12H,2-4,10-11,13-14H2,1H3
InChIKeyAEIWLJWCXYXOCZ-UHFFFAOYSA-N
XLogP4.06
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (CID 37135033) is methyl 3-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1occc1CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1.
What is the InChIKey of methyl 3-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is AEIWLJWCXYXOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-28-20(27)19-15(9-12-29-19)14-30-21-24-23-18(13-25-10-3-2-4-11-25)26(21)17-7-5-16(22)6-8-17/h5-9,12H,2-4,10-11,13-14H2,1H3.
What are the key properties of methyl 3-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 3-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 37135033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).