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

C23H17F6N5O2S — CID 126506777

IUPAC3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-6-[4-(trifluoromethyl)phenyl]pyridine
SMILESCCS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C23H17F6N5O2S/c1-3-37(35,36)18-9-8-16(13-4-6-14(7-5-13)22(24,25)26)31-19(18)21-33-32-20(34(21)2)17-12-15(10-11-30-17)23(27,28)29/h4-12H,3H2,1-2H3
InChIKeyYFFPWIUPHJTEAX-UHFFFAOYSA-N
MW541.48 g/mol
LogP5.44
Rot. Bonds5

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

3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-6-[4-(trifluoromethyl)phenyl]pyridine (PubChem CID 126506777) has the molecular formula C23H17F6N5O2S and a molecular weight of 541.48 g/mol. Its IUPAC name is 3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-6-[4-(trifluoromethyl)phenyl]pyridine.

Molecular Properties

Compound Name3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-6-[4-(trifluoromethyl)phenyl]pyridine
PubChem CID126506777
Molecular FormulaC23H17F6N5O2S
Molecular Weight541.48 g/mol
Exact Mass541.10
IUPAC Name3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-6-[4-(trifluoromethyl)phenyl]pyridine
SMILESCCS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C23H17F6N5O2S/c1-3-37(35,36)18-9-8-16(13-4-6-14(7-5-13)22(24,25)26)31-19(18)21-33-32-20(34(21)2)17-12-15(10-11-30-17)23(27,28)29/h4-12H,3H2,1-2H3
InChIKeyYFFPWIUPHJTEAX-UHFFFAOYSA-N
XLogP5.44
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-6-[4-(trifluoromethyl)phenyl]pyridine?
The IUPAC name of 3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-6-[4-(trifluoromethyl)phenyl]pyridine (CID 126506777) is 3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-6-[4-(trifluoromethyl)phenyl]pyridine.
What is the SMILES notation for 3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-6-[4-(trifluoromethyl)phenyl]pyridine?
The canonical SMILES for 3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-6-[4-(trifluoromethyl)phenyl]pyridine is CCS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C.
What is the InChIKey of 3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-6-[4-(trifluoromethyl)phenyl]pyridine?
The InChIKey is YFFPWIUPHJTEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6N5O2S/c1-3-37(35,36)18-9-8-16(13-4-6-14(7-5-13)22(24,25)26)31-19(18)21-33-32-20(34(21)2)17-12-15(10-11-30-17)23(27,28)29/h4-12H,3H2,1-2H3.
What are the key properties of 3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-6-[4-(trifluoromethyl)phenyl]pyridine?
3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-6-[4-(trifluoromethyl)phenyl]pyridine has a molecular weight of 541.48 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-6-[4-(trifluoromethyl)phenyl]pyridine is sourced from PubChem (CID 126506777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).