5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole

C15H14F3N5OS2 — CID 57475411

IUPAC5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole
SMILESCCn1c(SCc2cccc(OC(F)(F)F)c2)nnc1-c1snnc1C
InChIInChI=1S/C15H14F3N5OS2/c1-3-23-13(12-9(2)19-22-26-12)20-21-14(23)25-8-10-5-4-6-11(7-10)24-15(16,17)18/h4-7H,3,8H2,1-2H3
InChIKeyMPDOWSIGCCTHRK-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.32
Rot. Bonds6

About 5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole

5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole (PubChem CID 57475411) has the molecular formula C15H14F3N5OS2 and a molecular weight of 401.44 g/mol. Its IUPAC name is 5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole.

Molecular Properties

Compound Name5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole
PubChem CID57475411
Molecular FormulaC15H14F3N5OS2
Molecular Weight401.44 g/mol
Exact Mass401.06
IUPAC Name5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole
SMILESCCn1c(SCc2cccc(OC(F)(F)F)c2)nnc1-c1snnc1C
InChIInChI=1S/C15H14F3N5OS2/c1-3-23-13(12-9(2)19-22-26-12)20-21-14(23)25-8-10-5-4-6-11(7-10)24-15(16,17)18/h4-7H,3,8H2,1-2H3
InChIKeyMPDOWSIGCCTHRK-UHFFFAOYSA-N
XLogP4.32
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-Ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole
CID 57475293
5-[4-Ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole
CID 57475299
4-[3-[4-Ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]thiadiazole
CID 69551464
4-[3-[4-Ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]thiadiazole
CID 69551998
5-[4-Cyclopropyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole
CID 139218585
4-[[5-(4-Fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 8112748
2-(3-Methoxyphenyl)-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 8306432
2-(4-Methoxyphenyl)-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 8306535
3-[[2-(3-Methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 9273434
4-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 16317987
4-[[5-(2-Fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 42989827
2-(3-Methoxyphenyl)-4-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 49581312

Frequently Asked Questions

What is the IUPAC name of 5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole?
The IUPAC name of 5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole (CID 57475411) is 5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole.
What is the SMILES notation for 5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole?
The canonical SMILES for 5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole is CCn1c(SCc2cccc(OC(F)(F)F)c2)nnc1-c1snnc1C.
What is the InChIKey of 5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole?
The InChIKey is MPDOWSIGCCTHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5OS2/c1-3-23-13(12-9(2)19-22-26-12)20-21-14(23)25-8-10-5-4-6-11(7-10)24-15(16,17)18/h4-7H,3,8H2,1-2H3.
What are the key properties of 5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole?
5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole has a molecular weight of 401.44 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole is sourced from PubChem (CID 57475411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).