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

C14H8F6N4S2 — CID 18709135

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
SMILESCc1nc(Sc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)n[nH]1
InChIInChI=1S/C14H8F6N4S2/c1-6-21-11(24-23-6)26-12-22-10(5-25-12)7-2-8(13(15,16)17)4-9(3-7)14(18,19)20/h2-5H,1H3,(H,21,23,24)
InChIKeyJPJFDNMCYICGLB-UHFFFAOYSA-N
MW410.37 g/mol
LogP5.43
Rot. Bonds3

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

4-[3,5-bis(trifluoromethyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole (PubChem CID 18709135) has the molecular formula C14H8F6N4S2 and a molecular weight of 410.37 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
PubChem CID18709135
Molecular FormulaC14H8F6N4S2
Molecular Weight410.37 g/mol
Exact Mass410.01
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
SMILESCc1nc(Sc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)n[nH]1
InChIInChI=1S/C14H8F6N4S2/c1-6-21-11(24-23-6)26-12-22-10(5-25-12)7-2-8(13(15,16)17)4-9(3-7)14(18,19)20/h2-5H,1H3,(H,21,23,24)
InChIKeyJPJFDNMCYICGLB-UHFFFAOYSA-N
XLogP5.43
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.37
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole (CID 18709135) is 4-[3,5-bis(trifluoromethyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole is Cc1nc(Sc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)n[nH]1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The InChIKey is JPJFDNMCYICGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6N4S2/c1-6-21-11(24-23-6)26-12-22-10(5-25-12)7-2-8(13(15,16)17)4-9(3-7)14(18,19)20/h2-5H,1H3,(H,21,23,24).
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
4-[3,5-bis(trifluoromethyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole has a molecular weight of 410.37 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole is sourced from PubChem (CID 18709135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).