5-(2-chlorophenyl)-3-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C18H20ClN5OS — CID 24661728

IUPAC5-(2-chlorophenyl)-3-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESClc1ccccc1-c1nc(CSc2n[nH]c(CCC3CCCC3)n2)no1
InChIInChI=1S/C18H20ClN5OS/c19-14-8-4-3-7-13(14)17-20-16(24-25-17)11-26-18-21-15(22-23-18)10-9-12-5-1-2-6-12/h3-4,7-8,12H,1-2,5-6,9-11H2,(H,21,22,23)
InChIKeyLRYYGRYDNZSKDX-UHFFFAOYSA-N
MW389.91 g/mol
LogP4.92
Rot. Bonds7

About 5-(2-chlorophenyl)-3-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

5-(2-chlorophenyl)-3-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 24661728) has the molecular formula C18H20ClN5OS and a molecular weight of 389.91 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID24661728
Molecular FormulaC18H20ClN5OS
Molecular Weight389.91 g/mol
Exact Mass389.11
IUPAC Name5-(2-chlorophenyl)-3-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESClc1ccccc1-c1nc(CSc2n[nH]c(CCC3CCCC3)n2)no1
InChIInChI=1S/C18H20ClN5OS/c19-14-8-4-3-7-13(14)17-20-16(24-25-17)11-26-18-21-15(22-23-18)10-9-12-5-1-2-6-12/h3-4,7-8,12H,1-2,5-6,9-11H2,(H,21,22,23)
InChIKeyLRYYGRYDNZSKDX-UHFFFAOYSA-N
XLogP4.92
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(2-chlorophenyl)-3-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 24661728) is 5-(2-chlorophenyl)-3-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-chlorophenyl)-3-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-chlorophenyl)-3-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is Clc1ccccc1-c1nc(CSc2n[nH]c(CCC3CCCC3)n2)no1.
What is the InChIKey of 5-(2-chlorophenyl)-3-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is LRYYGRYDNZSKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5OS/c19-14-8-4-3-7-13(14)17-20-16(24-25-17)11-26-18-21-15(22-23-18)10-9-12-5-1-2-6-12/h3-4,7-8,12H,1-2,5-6,9-11H2,(H,21,22,23).
What are the key properties of 5-(2-chlorophenyl)-3-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
5-(2-chlorophenyl)-3-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 389.91 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 24661728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).