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

C20H16F3N5OS2 — CID 57475299

IUPAC5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole
SMILESCCn1c(SCc2cccc(OC(F)(F)F)c2)nnc1-c1snnc1-c1ccccc1
InChIInChI=1S/C20H16F3N5OS2/c1-2-28-18(17-16(24-27-31-17)14-8-4-3-5-9-14)25-26-19(28)30-12-13-7-6-10-15(11-13)29-20(21,22)23/h3-11H,2,12H2,1H3
InChIKeyWLVFKQMKARUGCQ-UHFFFAOYSA-N
MW463.51 g/mol
LogP5.67
Rot. Bonds7

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

5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole (PubChem CID 57475299) has the molecular formula C20H16F3N5OS2 and a molecular weight of 463.51 g/mol. Its IUPAC name is 5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole.

Molecular Properties

Compound Name5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole
PubChem CID57475299
Molecular FormulaC20H16F3N5OS2
Molecular Weight463.51 g/mol
Exact Mass463.07
IUPAC Name5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole
SMILESCCn1c(SCc2cccc(OC(F)(F)F)c2)nnc1-c1snnc1-c1ccccc1
InChIInChI=1S/C20H16F3N5OS2/c1-2-28-18(17-16(24-27-31-17)14-8-4-3-5-9-14)25-26-19(28)30-12-13-7-6-10-15(11-13)29-20(21,22)23/h3-11H,2,12H2,1H3
InChIKeyWLVFKQMKARUGCQ-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-3-[(3-methoxybenzyl)sulfanyl]-5-[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4H-1,2,4-triazole
CID 2768227
4-[[5-(2-Methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 2526869
4-[[5-(4-Methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2392016
5-[4-Ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole
CID 57475293
3-[4-(2,5-Dimethylpyrrol-1-yl)phenyl]-4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 57475303
3-(1-Benzothiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 57475318
5-[4-Ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole
CID 57475411
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-[(2-Fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2390180
2-[2-[2-(difluoromethoxy)phenyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole
CID 3429767

Frequently Asked Questions

What is the IUPAC name of 5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole?
The IUPAC name of 5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole (CID 57475299) is 5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole.
What is the SMILES notation for 5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole?
The canonical SMILES for 5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole is CCn1c(SCc2cccc(OC(F)(F)F)c2)nnc1-c1snnc1-c1ccccc1.
What is the InChIKey of 5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole?
The InChIKey is WLVFKQMKARUGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5OS2/c1-2-28-18(17-16(24-27-31-17)14-8-4-3-5-9-14)25-26-19(28)30-12-13-7-6-10-15(11-13)29-20(21,22)23/h3-11H,2,12H2,1H3.
What are the key properties of 5-[4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole?
5-[4-ethyl-5-[[3-(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-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-phenylthiadiazole is sourced from PubChem (CID 57475299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).