7-(benzenesulfonyl)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine

C28H24F3N7O3S — CID 66778035

IUPAC7-(benzenesulfonyl)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
SMILESCOc1nc(-c2nc3n(n2)CCN(S(=O)(=O)c2ccccc2)C3c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C28H24F3N7O3S/c1-18-16-36(17-32-18)23-13-12-22(33-27(23)41-2)25-34-26-24(19-8-10-20(11-9-19)28(29,30)31)38(15-14-37(26)35-25)42(39,40)21-6-4-3-5-7-21/h3-13,16-17,24H,14-15H2,1-2H3
InChIKeyKGEQYJGXASLJOF-UHFFFAOYSA-N
MW595.61 g/mol
LogP4.66
Rot. Bonds6

About 7-(benzenesulfonyl)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine

7-(benzenesulfonyl)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine (PubChem CID 66778035) has the molecular formula C28H24F3N7O3S and a molecular weight of 595.61 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name7-(benzenesulfonyl)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
PubChem CID66778035
Molecular FormulaC28H24F3N7O3S
Molecular Weight595.61 g/mol
Exact Mass595.16
IUPAC Name7-(benzenesulfonyl)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
SMILESCOc1nc(-c2nc3n(n2)CCN(S(=O)(=O)c2ccccc2)C3c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C28H24F3N7O3S/c1-18-16-36(17-32-18)23-13-12-22(33-27(23)41-2)25-34-26-24(19-8-10-20(11-9-19)28(29,30)31)38(15-14-37(26)35-25)42(39,40)21-6-4-3-5-7-21/h3-13,16-17,24H,14-15H2,1-2H3
InChIKeyKGEQYJGXASLJOF-UHFFFAOYSA-N
XLogP4.66
TPSA108.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.61
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine?
The IUPAC name of 7-(benzenesulfonyl)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine (CID 66778035) is 7-(benzenesulfonyl)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine.
What is the SMILES notation for 7-(benzenesulfonyl)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine?
The canonical SMILES for 7-(benzenesulfonyl)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine is COc1nc(-c2nc3n(n2)CCN(S(=O)(=O)c2ccccc2)C3c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of 7-(benzenesulfonyl)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine?
The InChIKey is KGEQYJGXASLJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O3S/c1-18-16-36(17-32-18)23-13-12-22(33-27(23)41-2)25-34-26-24(19-8-10-20(11-9-19)28(29,30)31)38(15-14-37(26)35-25)42(39,40)21-6-4-3-5-7-21/h3-13,16-17,24H,14-15H2,1-2H3.
What are the key properties of 7-(benzenesulfonyl)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine?
7-(benzenesulfonyl)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine has a molecular weight of 595.61 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine is sourced from PubChem (CID 66778035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).