5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methoxybenzenesulfinamide

C21H25F3N6O2S — CID 134470546

IUPAC5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methoxybenzenesulfinamide
SMILESCOc1ccc(-c2c(C)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1S(=O)NC(C)(C)C
InChIInChI=1S/C21H25F3N6O2S/c1-11-8-13(26-19-27-18(25)28-29-19)10-14(21(22,23)24)17(11)12-6-7-15(32-5)16(9-12)33(31)30-20(2,3)4/h6-10,30H,1-5H3,(H4,25,26,27,28,29)
InChIKeyXJDLKAGESJVQSG-UHFFFAOYSA-N
MW482.53 g/mol
LogP4.54
Rot. Bonds6

About 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methoxybenzenesulfinamide

5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methoxybenzenesulfinamide (PubChem CID 134470546) has the molecular formula C21H25F3N6O2S and a molecular weight of 482.53 g/mol. Its IUPAC name is 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methoxybenzenesulfinamide.

Molecular Properties

Compound Name5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methoxybenzenesulfinamide
PubChem CID134470546
Molecular FormulaC21H25F3N6O2S
Molecular Weight482.53 g/mol
Exact Mass482.17
IUPAC Name5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methoxybenzenesulfinamide
SMILESCOc1ccc(-c2c(C)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1S(=O)NC(C)(C)C
InChIInChI=1S/C21H25F3N6O2S/c1-11-8-13(26-19-27-18(25)28-29-19)10-14(21(22,23)24)17(11)12-6-7-15(32-5)16(9-12)33(31)30-20(2,3)4/h6-10,30H,1-5H3,(H4,25,26,27,28,29)
InChIKeyXJDLKAGESJVQSG-UHFFFAOYSA-N
XLogP4.54
TPSA117.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methoxybenzenesulfinamide?
The IUPAC name of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methoxybenzenesulfinamide (CID 134470546) is 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methoxybenzenesulfinamide.
What is the SMILES notation for 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methoxybenzenesulfinamide?
The canonical SMILES for 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methoxybenzenesulfinamide is COc1ccc(-c2c(C)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1S(=O)NC(C)(C)C.
What is the InChIKey of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methoxybenzenesulfinamide?
The InChIKey is XJDLKAGESJVQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O2S/c1-11-8-13(26-19-27-18(25)28-29-19)10-14(21(22,23)24)17(11)12-6-7-15(32-5)16(9-12)33(31)30-20(2,3)4/h6-10,30H,1-5H3,(H4,25,26,27,28,29).
What are the key properties of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methoxybenzenesulfinamide?
5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methoxybenzenesulfinamide has a molecular weight of 482.53 g/mol, XLogP of 4.54, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methoxybenzenesulfinamide is sourced from PubChem (CID 134470546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).