4-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole

C26H16F6N4OS2 — CID 18707855

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
SMILESCOc1ccccc1-c1nnc(Sc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)n1-c1ccccc1
InChIInChI=1S/C26H16F6N4OS2/c1-37-21-10-6-5-9-19(21)22-34-35-23(36(22)18-7-3-2-4-8-18)39-24-33-20(14-38-24)15-11-16(25(27,28)29)13-17(12-15)26(30,31)32/h2-14H,1H3
InChIKeyXSIWFKKLOHDOHP-UHFFFAOYSA-N
MW578.56 g/mol
LogP8.26
Rot. Bonds6

About 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole

4-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole (PubChem CID 18707855) has the molecular formula C26H16F6N4OS2 and a molecular weight of 578.56 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
PubChem CID18707855
Molecular FormulaC26H16F6N4OS2
Molecular Weight578.56 g/mol
Exact Mass578.07
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
SMILESCOc1ccccc1-c1nnc(Sc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)n1-c1ccccc1
InChIInChI=1S/C26H16F6N4OS2/c1-37-21-10-6-5-9-19(21)22-34-35-23(36(22)18-7-3-2-4-8-18)39-24-33-20(14-38-24)15-11-16(25(27,28)29)13-17(12-15)26(30,31)32/h2-14H,1H3
InChIKeyXSIWFKKLOHDOHP-UHFFFAOYSA-N
XLogP8.26
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.56
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole (CID 18707855) is 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole is COc1ccccc1-c1nnc(Sc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)n1-c1ccccc1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
The InChIKey is XSIWFKKLOHDOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6N4OS2/c1-37-21-10-6-5-9-19(21)22-34-35-23(36(22)18-7-3-2-4-8-18)39-24-33-20(14-38-24)15-11-16(25(27,28)29)13-17(12-15)26(30,31)32/h2-14H,1H3.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
4-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole has a molecular weight of 578.56 g/mol, XLogP of 8.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole is sourced from PubChem (CID 18707855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).