2-(4-fluorophenyl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole

C17H14FN5O2S — CID 4963458

IUPAC2-(4-fluorophenyl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1occc1-c1nnc(SCc2nnc(-c3ccc(F)cc3)o2)n1C
InChIInChI=1S/C17H14FN5O2S/c1-10-13(7-8-24-10)15-20-22-17(23(15)2)26-9-14-19-21-16(25-14)11-3-5-12(18)6-4-11/h3-8H,9H2,1-2H3
InChIKeyCUGHFSRBFCMJAR-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.86
Rot. Bonds5

About 2-(4-fluorophenyl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole

2-(4-fluorophenyl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 4963458) has the molecular formula C17H14FN5O2S and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID4963458
Molecular FormulaC17H14FN5O2S
Molecular Weight371.40 g/mol
Exact Mass371.09
IUPAC Name2-(4-fluorophenyl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1occc1-c1nnc(SCc2nnc(-c3ccc(F)cc3)o2)n1C
InChIInChI=1S/C17H14FN5O2S/c1-10-13(7-8-24-10)15-20-22-17(23(15)2)26-9-14-19-21-16(25-14)11-3-5-12(18)6-4-11/h3-8H,9H2,1-2H3
InChIKeyCUGHFSRBFCMJAR-UHFFFAOYSA-N
XLogP3.86
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-fluorophenyl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 4963458) is 2-(4-fluorophenyl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-fluorophenyl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is Cc1occc1-c1nnc(SCc2nnc(-c3ccc(F)cc3)o2)n1C.
What is the InChIKey of 2-(4-fluorophenyl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is CUGHFSRBFCMJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2S/c1-10-13(7-8-24-10)15-20-22-17(23(15)2)26-9-14-19-21-16(25-14)11-3-5-12(18)6-4-11/h3-8H,9H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-(4-fluorophenyl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 371.40 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 4963458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).