2-tert-butylsulfanyl-5-ethylsulfonyl-4-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]aniline;2,2,2-trifluoroacetic acid

C23H25F6N5O4S2 — CID 172867976

About 2-tert-butylsulfanyl-5-ethylsulfonyl-4-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]aniline;2,2,2-trifluoroacetic acid

2-tert-butylsulfanyl-5-ethylsulfonyl-4-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]aniline;2,2,2-trifluoroacetic acid (PubChem CID 172867976) has the molecular formula C23H25F6N5O4S2 and a molecular weight of 613.61 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-5-ethylsulfonyl-4-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]aniline;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-tert-butylsulfanyl-5-ethylsulfonyl-4-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]aniline;2,2,2-trifluoroacetic acid
• PubChem CID: 172867976
• Molecular Formula: C23H25F6N5O4S2
• Molecular Weight: 613.61 g/mol
• Exact Mass: 613.13
• IUPAC Name: 2-tert-butylsulfanyl-5-ethylsulfonyl-4-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]aniline;2,2,2-trifluoroacetic acid
• SMILES: CCS(=O)(=O)c1cc(N)c(SC(C)(C)C)cc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24F3N5O2S2.C2HF3O2/c1-6-33(30,31)17-11-14(25)16(32-20(2,3)4)10-13(17)18-27-28-19(29(18)5)15-9-12(7-8-26-15)21(22,23)24;3-2(4,5)1(6)7/h7-11H,6,25H2,1-5H3;(H,6,7)
• InChIKey: QPXAOEPZNGORGG-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 141.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.61
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-5-ethylsulfonyl-4-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]aniline;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-tert-butylsulfanyl-5-ethylsulfonyl-4-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]aniline;2,2,2-trifluoroacetic acid (CID 172867976) is 2-tert-butylsulfanyl-5-ethylsulfonyl-4-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]aniline;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-tert-butylsulfanyl-5-ethylsulfonyl-4-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]aniline;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-tert-butylsulfanyl-5-ethylsulfonyl-4-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]aniline;2,2,2-trifluoroacetic acid is CCS(=O)(=O)c1cc(N)c(SC(C)(C)C)cc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C.O=C(O)C(F)(F)F.

What is the InChIKey of 2-tert-butylsulfanyl-5-ethylsulfonyl-4-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]aniline;2,2,2-trifluoroacetic acid?

The InChIKey is QPXAOEPZNGORGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2S2.C2HF3O2/c1-6-33(30,31)17-11-14(25)16(32-20(2,3)4)10-13(17)18-27-28-19(29(18)5)15-9-12(7-8-26-15)21(22,23)24;3-2(4,5)1(6)7/h7-11H,6,25H2,1-5H3;(H,6,7).

What are the key properties of 2-tert-butylsulfanyl-5-ethylsulfonyl-4-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]aniline;2,2,2-trifluoroacetic acid?

2-tert-butylsulfanyl-5-ethylsulfonyl-4-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]aniline;2,2,2-trifluoroacetic acid has a molecular weight of 613.61 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butylsulfanyl-5-ethylsulfonyl-4-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]aniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172867976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).