3-[[4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazole

C19H16FN5O2S — CID 10046353

IUPAC3-[[4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(F)c(-c2nc(CSc3nnc(-c4ccco4)n3C3CC3)no2)c1
InChIInChI=1S/C19H16FN5O2S/c1-11-4-7-14(20)13(9-11)18-21-16(24-27-18)10-28-19-23-22-17(15-3-2-8-26-15)25(19)12-5-6-12/h2-4,7-9,12H,5-6,10H2,1H3
InChIKeyOTQOGSMNNBOVAH-UHFFFAOYSA-N
MW397.44 g/mol
LogP4.66
Rot. Bonds6

About 3-[[4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazole

3-[[4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazole (PubChem CID 10046353) has the molecular formula C19H16FN5O2S and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-[[4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazole
PubChem CID10046353
Molecular FormulaC19H16FN5O2S
Molecular Weight397.44 g/mol
Exact Mass397.10
IUPAC Name3-[[4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(F)c(-c2nc(CSc3nnc(-c4ccco4)n3C3CC3)no2)c1
InChIInChI=1S/C19H16FN5O2S/c1-11-4-7-14(20)13(9-11)18-21-16(24-27-18)10-28-19-23-22-17(15-3-2-8-26-15)25(19)12-5-6-12/h2-4,7-9,12H,5-6,10H2,1H3
InChIKeyOTQOGSMNNBOVAH-UHFFFAOYSA-N
XLogP4.66
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazole (CID 10046353) is 3-[[4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(F)c(-c2nc(CSc3nnc(-c4ccco4)n3C3CC3)no2)c1.
What is the InChIKey of 3-[[4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is OTQOGSMNNBOVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O2S/c1-11-4-7-14(20)13(9-11)18-21-16(24-27-18)10-28-19-23-22-17(15-3-2-8-26-15)25(19)12-5-6-12/h2-4,7-9,12H,5-6,10H2,1H3.
What are the key properties of 3-[[4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazole?
3-[[4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 397.44 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 10046353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).