3-ethylsulfanyl-5-[5-[3-[[3-methyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazole

C23H20F3N3O3S — CID 144951315

IUPAC3-ethylsulfanyl-5-[5-[3-[[3-methyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazole
SMILESCCSc1n[nH]c(-c2ccc(-c3cccc(OCc4ccc(OC(F)(F)F)c(C)c4)c3)o2)n1
InChIInChI=1S/C23H20F3N3O3S/c1-3-33-22-27-21(28-29-22)20-10-9-19(31-20)16-5-4-6-17(12-16)30-13-15-7-8-18(14(2)11-15)32-23(24,25)26/h4-12H,3,13H2,1-2H3,(H,27,28,29)
InChIKeyZAJVENVAXAAZJJ-UHFFFAOYSA-N
MW475.49 g/mol
LogP6.63
Rot. Bonds8

About 3-ethylsulfanyl-5-[5-[3-[[3-methyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazole

3-ethylsulfanyl-5-[5-[3-[[3-methyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazole (PubChem CID 144951315) has the molecular formula C23H20F3N3O3S and a molecular weight of 475.49 g/mol. Its IUPAC name is 3-ethylsulfanyl-5-[5-[3-[[3-methyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-ethylsulfanyl-5-[5-[3-[[3-methyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazole
PubChem CID144951315
Molecular FormulaC23H20F3N3O3S
Molecular Weight475.49 g/mol
Exact Mass475.12
IUPAC Name3-ethylsulfanyl-5-[5-[3-[[3-methyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazole
SMILESCCSc1n[nH]c(-c2ccc(-c3cccc(OCc4ccc(OC(F)(F)F)c(C)c4)c3)o2)n1
InChIInChI=1S/C23H20F3N3O3S/c1-3-33-22-27-21(28-29-22)20-10-9-19(31-20)16-5-4-6-17(12-16)30-13-15-7-8-18(14(2)11-15)32-23(24,25)26/h4-12H,3,13H2,1-2H3,(H,27,28,29)
InChIKeyZAJVENVAXAAZJJ-UHFFFAOYSA-N
XLogP6.63
TPSA73.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.49
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[5-[3-[[4-(1,1-difluoroethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 123687718
4-[[3-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]phenoxy]methyl]benzonitrile
CID 126610032
2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 123258149
methanol;2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde
CID 144951455
1-[[5-[5-(7-ethoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610065
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole
CID 16544377
5-[5-[3-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole
CID 158498591
3-methylsulfanyl-5-(5-phenylfuran-2-yl)-1H-1,2,4-triazole
CID 126620408
2-[[5-[5-(4-methoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118480063
ethane;2-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 145085720
1-[[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(3-chlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[3-[(3,4-dichlorophenyl)methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(7-ethoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-fluoro-5-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;6-[5-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole-3-carbonitrile;1-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 160622883
3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896768

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-5-[5-[3-[[3-methyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 3-ethylsulfanyl-5-[5-[3-[[3-methyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazole (CID 144951315) is 3-ethylsulfanyl-5-[5-[3-[[3-methyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-ethylsulfanyl-5-[5-[3-[[3-methyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 3-ethylsulfanyl-5-[5-[3-[[3-methyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazole is CCSc1n[nH]c(-c2ccc(-c3cccc(OCc4ccc(OC(F)(F)F)c(C)c4)c3)o2)n1.
What is the InChIKey of 3-ethylsulfanyl-5-[5-[3-[[3-methyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazole?
The InChIKey is ZAJVENVAXAAZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3S/c1-3-33-22-27-21(28-29-22)20-10-9-19(31-20)16-5-4-6-17(12-16)30-13-15-7-8-18(14(2)11-15)32-23(24,25)26/h4-12H,3,13H2,1-2H3,(H,27,28,29).
What are the key properties of 3-ethylsulfanyl-5-[5-[3-[[3-methyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazole?
3-ethylsulfanyl-5-[5-[3-[[3-methyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazole has a molecular weight of 475.49 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-5-[5-[3-[[3-methyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 144951315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).