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

C14H12F3N5OS — CID 2819975

IUPAC5-methyl-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole
SMILESCc1nc(-c2cccc(CSc3nnc(C(F)(F)F)n3C)c2)no1
InChIInChI=1S/C14H12F3N5OS/c1-8-18-11(21-23-8)10-5-3-4-9(6-10)7-24-13-20-19-12(22(13)2)14(15,16)17/h3-6H,7H2,1-2H3
InChIKeyMNVMOYZBIVHMHT-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.48
Rot. Bonds4

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

5-methyl-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole (PubChem CID 2819975) has the molecular formula C14H12F3N5OS and a molecular weight of 355.35 g/mol. Its IUPAC name is 5-methyl-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-methyl-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole
PubChem CID2819975
Molecular FormulaC14H12F3N5OS
Molecular Weight355.35 g/mol
Exact Mass355.07
IUPAC Name5-methyl-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole
SMILESCc1nc(-c2cccc(CSc3nnc(C(F)(F)F)n3C)c2)no1
InChIInChI=1S/C14H12F3N5OS/c1-8-18-11(21-23-8)10-5-3-4-9(6-10)7-24-13-20-19-12(22(13)2)14(15,16)17/h3-6H,7H2,1-2H3
InChIKeyMNVMOYZBIVHMHT-UHFFFAOYSA-N
XLogP3.48
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-methyl-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole (CID 2819975) is 5-methyl-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-methyl-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-methyl-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole is Cc1nc(-c2cccc(CSc3nnc(C(F)(F)F)n3C)c2)no1.
What is the InChIKey of 5-methyl-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole?
The InChIKey is MNVMOYZBIVHMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5OS/c1-8-18-11(21-23-8)10-5-3-4-9(6-10)7-24-13-20-19-12(22(13)2)14(15,16)17/h3-6H,7H2,1-2H3.
What are the key properties of 5-methyl-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole?
5-methyl-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole has a molecular weight of 355.35 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 2819975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).