2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole

C21H18FN5OS — CID 17467546

IUPAC2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESCC(Sc1nnc(C2CC2)n1-c1ccccc1)c1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C21H18FN5OS/c1-13(19-24-25-20(28-19)15-9-11-16(22)12-10-15)29-21-26-23-18(14-7-8-14)27(21)17-5-3-2-4-6-17/h2-6,9-14H,7-8H2,1H3
InChIKeyRHWGJUYVIUQQMW-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.19
Rot. Bonds6

About 2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole

2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (PubChem CID 17467546) has the molecular formula C21H18FN5OS and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
PubChem CID17467546
Molecular FormulaC21H18FN5OS
Molecular Weight407.47 g/mol
Exact Mass407.12
IUPAC Name2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESCC(Sc1nnc(C2CC2)n1-c1ccccc1)c1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C21H18FN5OS/c1-13(19-24-25-20(28-19)15-9-11-16(22)12-10-15)29-21-26-23-18(14-7-8-14)27(21)17-5-3-2-4-6-17/h2-6,9-14H,7-8H2,1H3
InChIKeyRHWGJUYVIUQQMW-UHFFFAOYSA-N
XLogP5.19
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (CID 17467546) is 2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is CC(Sc1nnc(C2CC2)n1-c1ccccc1)c1nnc(-c2ccc(F)cc2)o1.
What is the InChIKey of 2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The InChIKey is RHWGJUYVIUQQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5OS/c1-13(19-24-25-20(28-19)15-9-11-16(22)12-10-15)29-21-26-23-18(14-7-8-14)27(21)17-5-3-2-4-6-17/h2-6,9-14H,7-8H2,1H3.
What are the key properties of 2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole has a molecular weight of 407.47 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 17467546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).