2-[1-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(2-fluorophenyl)-1,3,4-thiadiazole

C19H22FN5S2 — CID 86816919

IUPAC2-[1-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(2-fluorophenyl)-1,3,4-thiadiazole
SMILESCC(Sc1n[nH]c(CCC2CCCC2)n1)c1nnc(-c2ccccc2F)s1
InChIInChI=1S/C19H22FN5S2/c1-12(17-23-24-18(27-17)14-8-4-5-9-15(14)20)26-19-21-16(22-25-19)11-10-13-6-2-3-7-13/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,21,22,25)
InChIKeyCUSNZQORKHOCGN-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.44
Rot. Bonds7

About 2-[1-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(2-fluorophenyl)-1,3,4-thiadiazole

2-[1-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(2-fluorophenyl)-1,3,4-thiadiazole (PubChem CID 86816919) has the molecular formula C19H22FN5S2 and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-[1-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(2-fluorophenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[1-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(2-fluorophenyl)-1,3,4-thiadiazole
PubChem CID86816919
Molecular FormulaC19H22FN5S2
Molecular Weight403.55 g/mol
Exact Mass403.13
IUPAC Name2-[1-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(2-fluorophenyl)-1,3,4-thiadiazole
SMILESCC(Sc1n[nH]c(CCC2CCCC2)n1)c1nnc(-c2ccccc2F)s1
InChIInChI=1S/C19H22FN5S2/c1-12(17-23-24-18(27-17)14-8-4-5-9-15(14)20)26-19-21-16(22-25-19)11-10-13-6-2-3-7-13/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,21,22,25)
InChIKeyCUSNZQORKHOCGN-UHFFFAOYSA-N
XLogP5.44
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(2-fluorophenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[1-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(2-fluorophenyl)-1,3,4-thiadiazole (CID 86816919) is 2-[1-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(2-fluorophenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[1-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(2-fluorophenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[1-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(2-fluorophenyl)-1,3,4-thiadiazole is CC(Sc1n[nH]c(CCC2CCCC2)n1)c1nnc(-c2ccccc2F)s1.
What is the InChIKey of 2-[1-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(2-fluorophenyl)-1,3,4-thiadiazole?
The InChIKey is CUSNZQORKHOCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5S2/c1-12(17-23-24-18(27-17)14-8-4-5-9-15(14)20)26-19-21-16(22-25-19)11-10-13-6-2-3-7-13/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,21,22,25).
What are the key properties of 2-[1-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(2-fluorophenyl)-1,3,4-thiadiazole?
2-[1-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(2-fluorophenyl)-1,3,4-thiadiazole has a molecular weight of 403.55 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(2-fluorophenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 86816919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).