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

C19H22F3N7O2S — CID 129044128

IUPAC5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide
SMILESCc1cc(Nc2n[nH]c(N)n2)cc(C(F)(F)F)c1-c1ccc(S(=O)(=O)NC(C)(C)C)nc1
InChIInChI=1S/C19H22F3N7O2S/c1-10-7-12(25-17-26-16(23)27-28-17)8-13(19(20,21)22)15(10)11-5-6-14(24-9-11)32(30,31)29-18(2,3)4/h5-9,29H,1-4H3,(H4,23,25,26,27,28)
InChIKeyYKXNMECWVJQAQJ-UHFFFAOYSA-N
MW469.49 g/mol
LogP3.60
Rot. Bonds5

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

5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide (PubChem CID 129044128) has the molecular formula C19H22F3N7O2S and a molecular weight of 469.49 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-butylpyridine-2-sulfonamide.

Molecular Properties

Compound Name5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide
PubChem CID129044128
Molecular FormulaC19H22F3N7O2S
Molecular Weight469.49 g/mol
Exact Mass469.15
IUPAC Name5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide
SMILESCc1cc(Nc2n[nH]c(N)n2)cc(C(F)(F)F)c1-c1ccc(S(=O)(=O)NC(C)(C)C)nc1
InChIInChI=1S/C19H22F3N7O2S/c1-10-7-12(25-17-26-16(23)27-28-17)8-13(19(20,21)22)15(10)11-5-6-14(24-9-11)32(30,31)29-18(2,3)4/h5-9,29H,1-4H3,(H4,23,25,26,27,28)
InChIKeyYKXNMECWVJQAQJ-UHFFFAOYSA-N
XLogP3.60
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-butylpyridine-2-sulfonamide?
The IUPAC name of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide (CID 129044128) is 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide.
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-butylpyridine-2-sulfonamide?
The canonical SMILES for 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide is Cc1cc(Nc2n[nH]c(N)n2)cc(C(F)(F)F)c1-c1ccc(S(=O)(=O)NC(C)(C)C)nc1.
What is the InChIKey of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide?
The InChIKey is YKXNMECWVJQAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7O2S/c1-10-7-12(25-17-26-16(23)27-28-17)8-13(19(20,21)22)15(10)11-5-6-14(24-9-11)32(30,31)29-18(2,3)4/h5-9,29H,1-4H3,(H4,23,25,26,27,28).
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-butylpyridine-2-sulfonamide?
5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide has a molecular weight of 469.49 g/mol, XLogP of 3.60, 5 rotatable bonds, 4 hydrogen bond donors, and 7 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-butylpyridine-2-sulfonamide is sourced from PubChem (CID 129044128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).