N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanesulfonamide

C17H17F3N6O4S2 — CID 135283259

IUPACN-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanesulfonamide
SMILESCCS(=O)(=O)c1cc(NS(C)(=O)=O)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C17H17F3N6O4S2/c1-4-32(29,30)13-8-11(25-31(3,27)28)9-22-14(13)16-24-23-15(26(16)2)12-7-10(5-6-21-12)17(18,19)20/h5-9,25H,4H2,1-3H3
InChIKeyPTEPBIFCQCAXCU-UHFFFAOYSA-N
MW490.49 g/mol
LogP2.12
Rot. Bonds6

About N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanesulfonamide

N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 135283259) has the molecular formula C17H17F3N6O4S2 and a molecular weight of 490.49 g/mol. Its IUPAC name is N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanesulfonamide
PubChem CID135283259
Molecular FormulaC17H17F3N6O4S2
Molecular Weight490.49 g/mol
Exact Mass490.07
IUPAC NameN-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanesulfonamide
SMILESCCS(=O)(=O)c1cc(NS(C)(=O)=O)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C17H17F3N6O4S2/c1-4-32(29,30)13-8-11(25-31(3,27)28)9-22-14(13)16-24-23-15(26(16)2)12-7-10(5-6-21-12)17(18,19)20/h5-9,25H,4H2,1-3H3
InChIKeyPTEPBIFCQCAXCU-UHFFFAOYSA-N
XLogP2.12
TPSA136.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanesulfonamide (CID 135283259) is N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanesulfonamide is CCS(=O)(=O)c1cc(NS(C)(=O)=O)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C.
What is the InChIKey of N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is PTEPBIFCQCAXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O4S2/c1-4-32(29,30)13-8-11(25-31(3,27)28)9-22-14(13)16-24-23-15(26(16)2)12-7-10(5-6-21-12)17(18,19)20/h5-9,25H,4H2,1-3H3.
What are the key properties of N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanesulfonamide?
N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 490.49 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 135283259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).