5-(4-chlorophenyl)-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine

C22H17ClF3N5S — CID 126508031

IUPAC5-(4-chlorophenyl)-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine
SMILESCCSc1cc(-c2ccc(Cl)cc2)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C22H17ClF3N5S/c1-3-32-18-10-14(13-4-6-16(23)7-5-13)12-28-19(18)21-30-29-20(31(21)2)17-11-15(8-9-27-17)22(24,25)26/h4-12H,3H2,1-2H3
InChIKeyZOXGMZCQMORHOV-UHFFFAOYSA-N
MW475.93 g/mol
LogP6.39
Rot. Bonds5

About 5-(4-chlorophenyl)-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine

5-(4-chlorophenyl)-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 126508031) has the molecular formula C22H17ClF3N5S and a molecular weight of 475.93 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID126508031
Molecular FormulaC22H17ClF3N5S
Molecular Weight475.93 g/mol
Exact Mass475.08
IUPAC Name5-(4-chlorophenyl)-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine
SMILESCCSc1cc(-c2ccc(Cl)cc2)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C22H17ClF3N5S/c1-3-32-18-10-14(13-4-6-16(23)7-5-13)12-28-19(18)21-30-29-20(31(21)2)17-11-15(8-9-27-17)22(24,25)26/h4-12H,3H2,1-2H3
InChIKeyZOXGMZCQMORHOV-UHFFFAOYSA-N
XLogP6.39
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.93
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 5-(4-chlorophenyl)-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine (CID 126508031) is 5-(4-chlorophenyl)-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 5-(4-chlorophenyl)-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 5-(4-chlorophenyl)-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine is CCSc1cc(-c2ccc(Cl)cc2)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C.
What is the InChIKey of 5-(4-chlorophenyl)-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is ZOXGMZCQMORHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5S/c1-3-32-18-10-14(13-4-6-16(23)7-5-13)12-28-19(18)21-30-29-20(31(21)2)17-11-15(8-9-27-17)22(24,25)26/h4-12H,3H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine?
5-(4-chlorophenyl)-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 475.93 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 126508031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).