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

C20H18ClN5OS — CID 9439761

IUPAC5-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole
SMILESCCn1c(Cc2ccccc2)nnc1SCc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C20H18ClN5OS/c1-2-26-17(12-14-8-4-3-5-9-14)23-24-20(26)28-13-18-22-19(25-27-18)15-10-6-7-11-16(15)21/h3-11H,2,12-13H2,1H3
InChIKeyRTANHXANRXSTCG-UHFFFAOYSA-N
MW411.92 g/mol
LogP4.88
Rot. Bonds7

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

5-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole (PubChem CID 9439761) has the molecular formula C20H18ClN5OS and a molecular weight of 411.92 g/mol. Its IUPAC name is 5-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole
PubChem CID9439761
Molecular FormulaC20H18ClN5OS
Molecular Weight411.92 g/mol
Exact Mass411.09
IUPAC Name5-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole
SMILESCCn1c(Cc2ccccc2)nnc1SCc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C20H18ClN5OS/c1-2-26-17(12-14-8-4-3-5-9-14)23-24-20(26)28-13-18-22-19(25-27-18)15-10-6-7-11-16(15)21/h3-11H,2,12-13H2,1H3
InChIKeyRTANHXANRXSTCG-UHFFFAOYSA-N
XLogP4.88
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole (CID 9439761) is 5-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole is CCn1c(Cc2ccccc2)nnc1SCc1nc(-c2ccccc2Cl)no1.
What is the InChIKey of 5-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole?
The InChIKey is RTANHXANRXSTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5OS/c1-2-26-17(12-14-8-4-3-5-9-14)23-24-20(26)28-13-18-22-19(25-27-18)15-10-6-7-11-16(15)21/h3-11H,2,12-13H2,1H3.
What are the key properties of 5-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole?
5-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole has a molecular weight of 411.92 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 9439761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).