5-[5-[1-[1-[5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-fluoro-2-methylphenyl]-2,2,2-trifluoroethyl]sulfinyl-2,2,2-trifluoroethyl]-2-fluoro-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine

C24H16F14N8OS — CID 87175982

IUPAC5-[5-[1-[1-[5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-fluoro-2-methylphenyl]-2,2,2-trifluoroethyl]sulfinyl-2,2,2-trifluoroethyl]-2-fluoro-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
SMILESCc1cc(F)c(C2(C(F)(F)F)N=NC(N)=N2)cc1C(S(=O)C(c1cc(C2(C(F)(F)F)N=NC(N)=N2)c(F)cc1C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H16F14N8OS/c1-7-3-13(25)11(19(23(33,34)35)41-17(39)43-45-19)5-9(7)15(21(27,28)29)48(47)16(22(30,31)32)10-6-12(14(26)4-8(10)2)20(24(36,37)38)42-18(40)44-46-20/h3-6,15-16H,1-2H3,(H2,39,41)(H2,40,42)
InChIKeyFKQRYYBSLMHYMA-UHFFFAOYSA-N
MW730.49 g/mol
LogP7.23
Rot. Bonds6

About 5-[5-[1-[1-[5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-fluoro-2-methylphenyl]-2,2,2-trifluoroethyl]sulfinyl-2,2,2-trifluoroethyl]-2-fluoro-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine

5-[5-[1-[1-[5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-fluoro-2-methylphenyl]-2,2,2-trifluoroethyl]sulfinyl-2,2,2-trifluoroethyl]-2-fluoro-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine (PubChem CID 87175982) has the molecular formula C24H16F14N8OS and a molecular weight of 730.49 g/mol. Its IUPAC name is 5-[5-[1-[1-[5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-fluoro-2-methylphenyl]-2,2,2-trifluoroethyl]sulfinyl-2,2,2-trifluoroethyl]-2-fluoro-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[5-[1-[1-[5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-fluoro-2-methylphenyl]-2,2,2-trifluoroethyl]sulfinyl-2,2,2-trifluoroethyl]-2-fluoro-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
PubChem CID87175982
Molecular FormulaC24H16F14N8OS
Molecular Weight730.49 g/mol
Exact Mass730.09
IUPAC Name5-[5-[1-[1-[5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-fluoro-2-methylphenyl]-2,2,2-trifluoroethyl]sulfinyl-2,2,2-trifluoroethyl]-2-fluoro-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
SMILESCc1cc(F)c(C2(C(F)(F)F)N=NC(N)=N2)cc1C(S(=O)C(c1cc(C2(C(F)(F)F)N=NC(N)=N2)c(F)cc1C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H16F14N8OS/c1-7-3-13(25)11(19(23(33,34)35)41-17(39)43-45-19)5-9(7)15(21(27,28)29)48(47)16(22(30,31)32)10-6-12(14(26)4-8(10)2)20(24(36,37)38)42-18(40)44-46-20/h3-6,15-16H,1-2H3,(H2,39,41)(H2,40,42)
InChIKeyFKQRYYBSLMHYMA-UHFFFAOYSA-N
XLogP7.23
TPSA143.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.49
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[5-[1-[1-[5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-fluoro-2-methylphenyl]-2,2,2-trifluoroethyl]sulfinyl-2,2,2-trifluoroethyl]-2-fluoro-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[1-[5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-fluoro-2-methylphenyl]-2,2,2-trifluoroethyl]sulfinyl-2,2,2-trifluoroethyl]-2-fluoro-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The IUPAC name of 5-[5-[1-[1-[5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-fluoro-2-methylphenyl]-2,2,2-trifluoroethyl]sulfinyl-2,2,2-trifluoroethyl]-2-fluoro-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine (CID 87175982) is 5-[5-[1-[1-[5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-fluoro-2-methylphenyl]-2,2,2-trifluoroethyl]sulfinyl-2,2,2-trifluoroethyl]-2-fluoro-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[5-[1-[1-[5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-fluoro-2-methylphenyl]-2,2,2-trifluoroethyl]sulfinyl-2,2,2-trifluoroethyl]-2-fluoro-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[5-[1-[1-[5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-fluoro-2-methylphenyl]-2,2,2-trifluoroethyl]sulfinyl-2,2,2-trifluoroethyl]-2-fluoro-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine is Cc1cc(F)c(C2(C(F)(F)F)N=NC(N)=N2)cc1C(S(=O)C(c1cc(C2(C(F)(F)F)N=NC(N)=N2)c(F)cc1C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-[5-[1-[1-[5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-fluoro-2-methylphenyl]-2,2,2-trifluoroethyl]sulfinyl-2,2,2-trifluoroethyl]-2-fluoro-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The InChIKey is FKQRYYBSLMHYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F14N8OS/c1-7-3-13(25)11(19(23(33,34)35)41-17(39)43-45-19)5-9(7)15(21(27,28)29)48(47)16(22(30,31)32)10-6-12(14(26)4-8(10)2)20(24(36,37)38)42-18(40)44-46-20/h3-6,15-16H,1-2H3,(H2,39,41)(H2,40,42).
What are the key properties of 5-[5-[1-[1-[5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-fluoro-2-methylphenyl]-2,2,2-trifluoroethyl]sulfinyl-2,2,2-trifluoroethyl]-2-fluoro-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
5-[5-[1-[1-[5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-fluoro-2-methylphenyl]-2,2,2-trifluoroethyl]sulfinyl-2,2,2-trifluoroethyl]-2-fluoro-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine has a molecular weight of 730.49 g/mol, XLogP of 7.23, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-[1-[5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-fluoro-2-methylphenyl]-2,2,2-trifluoroethyl]sulfinyl-2,2,2-trifluoroethyl]-2-fluoro-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 87175982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).