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

C13H9ClF3N5OS — CID 2453997

IUPAC2-(4-chlorophenyl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCn1c(SCc2nnc(-c3ccc(Cl)cc3)o2)nnc1C(F)(F)F
InChIInChI=1S/C13H9ClF3N5OS/c1-22-11(13(15,16)17)20-21-12(22)24-6-9-18-19-10(23-9)7-2-4-8(14)5-3-7/h2-5H,6H2,1H3
InChIKeyDEKORXPJCAAHDE-UHFFFAOYSA-N
MW375.76 g/mol
LogP3.83
Rot. Bonds4

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

2-(4-chlorophenyl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 2453997) has the molecular formula C13H9ClF3N5OS and a molecular weight of 375.76 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID2453997
Molecular FormulaC13H9ClF3N5OS
Molecular Weight375.76 g/mol
Exact Mass375.02
IUPAC Name2-(4-chlorophenyl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCn1c(SCc2nnc(-c3ccc(Cl)cc3)o2)nnc1C(F)(F)F
InChIInChI=1S/C13H9ClF3N5OS/c1-22-11(13(15,16)17)20-21-12(22)24-6-9-18-19-10(23-9)7-2-4-8(14)5-3-7/h2-5H,6H2,1H3
InChIKeyDEKORXPJCAAHDE-UHFFFAOYSA-N
XLogP3.83
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.76
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chlorophenyl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 2453997) is 2-(4-chlorophenyl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is Cn1c(SCc2nnc(-c3ccc(Cl)cc3)o2)nnc1C(F)(F)F.
What is the InChIKey of 2-(4-chlorophenyl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is DEKORXPJCAAHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N5OS/c1-22-11(13(15,16)17)20-21-12(22)24-6-9-18-19-10(23-9)7-2-4-8(14)5-3-7/h2-5H,6H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-(4-chlorophenyl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 375.76 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2453997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).