4-methyl-3-methylsulfanyl-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-1,2,4-triazole

C16H14F3N3OS2 — CID 1482522

IUPAC4-methyl-3-methylsulfanyl-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-1,2,4-triazole
SMILESCSc1nnc(-c2sccc2OCc2cccc(C(F)(F)F)c2)n1C
InChIInChI=1S/C16H14F3N3OS2/c1-22-14(20-21-15(22)24-2)13-12(6-7-25-13)23-9-10-4-3-5-11(8-10)16(17,18)19/h3-8H,9H2,1-2H3
InChIKeyBTMDFZSYLBTEOT-UHFFFAOYSA-N
MW385.44 g/mol
LogP4.86
Rot. Bonds5

About 4-methyl-3-methylsulfanyl-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-1,2,4-triazole

4-methyl-3-methylsulfanyl-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-1,2,4-triazole (PubChem CID 1482522) has the molecular formula C16H14F3N3OS2 and a molecular weight of 385.44 g/mol. Its IUPAC name is 4-methyl-3-methylsulfanyl-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-methylsulfanyl-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-1,2,4-triazole
PubChem CID1482522
Molecular FormulaC16H14F3N3OS2
Molecular Weight385.44 g/mol
Exact Mass385.05
IUPAC Name4-methyl-3-methylsulfanyl-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-1,2,4-triazole
SMILESCSc1nnc(-c2sccc2OCc2cccc(C(F)(F)F)c2)n1C
InChIInChI=1S/C16H14F3N3OS2/c1-22-14(20-21-15(22)24-2)13-12(6-7-25-13)23-9-10-4-3-5-11(8-10)16(17,18)19/h3-8H,9H2,1-2H3
InChIKeyBTMDFZSYLBTEOT-UHFFFAOYSA-N
XLogP4.86
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-{3-[(4-methylbenzyl)oxy]-2-thienyl}-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 1482498
3-[3-(benzyloxy)-2-thienyl]-4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 1482499
4-methylphenyl 2-{[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethyl ether
CID 1781525
4-Benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-thienyl)-1,2,4-triazole
CID 11383828
5-[3-[(4-methylphenyl)methoxy]-2-thiophenyl]-3-(methylthio)-1H-1,2,4-triazole
CID 1485914
4-Benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-thienyl)-1,2,4-triazole
CID 44446040
3-[3-[(2,4-Dichlorophenyl)methoxy]thiophen-2-yl]-4-methyl-5-methylsulfanyl-1,2,4-triazole
CID 1482503
3-Benzylsulfanyl-4-[(4-methoxyphenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole
CID 44446017
4-Cyclopropyl-3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 7648811
4-Ethyl-3-thiophen-2-yl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 11257640
3-(3-Chloro-4-methylthiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 57475335
4-Ethyl-3-(5-methylthiophen-2-yl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 57475360

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-methylsulfanyl-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-methylsulfanyl-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-1,2,4-triazole (CID 1482522) is 4-methyl-3-methylsulfanyl-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-methylsulfanyl-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-methylsulfanyl-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-1,2,4-triazole is CSc1nnc(-c2sccc2OCc2cccc(C(F)(F)F)c2)n1C.
What is the InChIKey of 4-methyl-3-methylsulfanyl-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-1,2,4-triazole?
The InChIKey is BTMDFZSYLBTEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3OS2/c1-22-14(20-21-15(22)24-2)13-12(6-7-25-13)23-9-10-4-3-5-11(8-10)16(17,18)19/h3-8H,9H2,1-2H3.
What are the key properties of 4-methyl-3-methylsulfanyl-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-1,2,4-triazole?
4-methyl-3-methylsulfanyl-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-1,2,4-triazole has a molecular weight of 385.44 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-methylsulfanyl-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-1,2,4-triazole is sourced from PubChem (CID 1482522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).