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

C18H16FN5O2S — CID 67070798

IUPAC2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole
SMILESCCn1c(SCc2nnc(-c3cc(C)ccc3F)o2)nnc1-c1ccco1
InChIInChI=1S/C18H16FN5O2S/c1-3-24-16(14-5-4-8-25-14)21-23-18(24)27-10-15-20-22-17(26-15)12-9-11(2)6-7-13(12)19/h4-9H,3,10H2,1-2H3
InChIKeyMQRDWRRONQXYAR-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.35
Rot. Bonds6

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

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole (PubChem CID 67070798) has the molecular formula C18H16FN5O2S and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole
PubChem CID67070798
Molecular FormulaC18H16FN5O2S
Molecular Weight385.42 g/mol
Exact Mass385.10
IUPAC Name2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole
SMILESCCn1c(SCc2nnc(-c3cc(C)ccc3F)o2)nnc1-c1ccco1
InChIInChI=1S/C18H16FN5O2S/c1-3-24-16(14-5-4-8-25-14)21-23-18(24)27-10-15-20-22-17(26-15)12-9-11(2)6-7-13(12)19/h4-9H,3,10H2,1-2H3
InChIKeyMQRDWRRONQXYAR-UHFFFAOYSA-N
XLogP4.35
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole (CID 67070798) is 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole is CCn1c(SCc2nnc(-c3cc(C)ccc3F)o2)nnc1-c1ccco1.
What is the InChIKey of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is MQRDWRRONQXYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O2S/c1-3-24-16(14-5-4-8-25-14)21-23-18(24)27-10-15-20-22-17(26-15)12-9-11(2)6-7-13(12)19/h4-9H,3,10H2,1-2H3.
What are the key properties of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole?
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 385.42 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 67070798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).