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

C13H10F3N5OS — CID 2739548

IUPAC2-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,3,4-oxadiazole
SMILESCn1c(SCc2ccc(-c3nnco3)cc2)nnc1C(F)(F)F
InChIInChI=1S/C13H10F3N5OS/c1-21-11(13(14,15)16)19-20-12(21)23-6-8-2-4-9(5-3-8)10-18-17-7-22-10/h2-5,7H,6H2,1H3
InChIKeyYVAWLOYNPRPJPQ-UHFFFAOYSA-N
MW341.32 g/mol
LogP3.18
Rot. Bonds4

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

2-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,3,4-oxadiazole (PubChem CID 2739548) has the molecular formula C13H10F3N5OS and a molecular weight of 341.32 g/mol. Its IUPAC name is 2-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,3,4-oxadiazole
PubChem CID2739548
Molecular FormulaC13H10F3N5OS
Molecular Weight341.32 g/mol
Exact Mass341.06
IUPAC Name2-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,3,4-oxadiazole
SMILESCn1c(SCc2ccc(-c3nnco3)cc2)nnc1C(F)(F)F
InChIInChI=1S/C13H10F3N5OS/c1-21-11(13(14,15)16)19-20-12(21)23-6-8-2-4-9(5-3-8)10-18-17-7-22-10/h2-5,7H,6H2,1H3
InChIKeyYVAWLOYNPRPJPQ-UHFFFAOYSA-N
XLogP3.18
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,3,4-oxadiazole (CID 2739548) is 2-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,3,4-oxadiazole is Cn1c(SCc2ccc(-c3nnco3)cc2)nnc1C(F)(F)F.
What is the InChIKey of 2-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is YVAWLOYNPRPJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5OS/c1-21-11(13(14,15)16)19-20-12(21)23-6-8-2-4-9(5-3-8)10-18-17-7-22-10/h2-5,7H,6H2,1H3.
What are the key properties of 2-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,3,4-oxadiazole?
2-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 341.32 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2739548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).