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

C20H16F3N5OS2 — CID 57475293

IUPAC5-[4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole
SMILESCCn1c(SCc2ccc(OC(F)(F)F)cc2)nnc1-c1snnc1-c1ccccc1
InChIInChI=1S/C20H16F3N5OS2/c1-2-28-18(17-16(24-27-31-17)14-6-4-3-5-7-14)25-26-19(28)30-12-13-8-10-15(11-9-13)29-20(21,22)23/h3-11H,2,12H2,1H3
InChIKeyAGRVLUMFTPUVSP-UHFFFAOYSA-N
MW463.51 g/mol
LogP5.67
Rot. Bonds7

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

5-[4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole (PubChem CID 57475293) has the molecular formula C20H16F3N5OS2 and a molecular weight of 463.51 g/mol. Its IUPAC name is 5-[4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole.

Molecular Properties

Compound Name5-[4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole
PubChem CID57475293
Molecular FormulaC20H16F3N5OS2
Molecular Weight463.51 g/mol
Exact Mass463.07
IUPAC Name5-[4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole
SMILESCCn1c(SCc2ccc(OC(F)(F)F)cc2)nnc1-c1snnc1-c1ccccc1
InChIInChI=1S/C20H16F3N5OS2/c1-2-28-18(17-16(24-27-31-17)14-6-4-3-5-7-14)25-26-19(28)30-12-13-8-10-15(11-9-13)29-20(21,22)23/h3-11H,2,12H2,1H3
InChIKeyAGRVLUMFTPUVSP-UHFFFAOYSA-N
XLogP5.67
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-Benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-thienyl)-1,2,4-triazole
CID 11383828
4-[[5-(2-Methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 2526869
4-[4-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide
CID 6603562
4-Benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-thienyl)-1,2,4-triazole
CID 44446040
4-[[5-(4-Methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2392016
4-[4-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
CID 2353878
4-Ethyl-3-thiophen-2-yl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 11257640
5-[4-Ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole
CID 57475299
3-[4-(2,5-Dimethylpyrrol-1-yl)phenyl]-4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 57475303
4-Ethyl-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 57475322
4-Ethyl-3-(5-methylthiophen-2-yl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 57475360
5-[4-Ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole
CID 57475411

Frequently Asked Questions

What is the IUPAC name of 5-[4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole?
The IUPAC name of 5-[4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole (CID 57475293) is 5-[4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole.
What is the SMILES notation for 5-[4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole?
The canonical SMILES for 5-[4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole is CCn1c(SCc2ccc(OC(F)(F)F)cc2)nnc1-c1snnc1-c1ccccc1.
What is the InChIKey of 5-[4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole?
The InChIKey is AGRVLUMFTPUVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5OS2/c1-2-28-18(17-16(24-27-31-17)14-6-4-3-5-7-14)25-26-19(28)30-12-13-8-10-15(11-9-13)29-20(21,22)23/h3-11H,2,12H2,1H3.
What are the key properties of 5-[4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole?
5-[4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole has a molecular weight of 463.51 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole is sourced from PubChem (CID 57475293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).