4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole

C18H14F4N6S2 — CID 1487801

IUPAC4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
SMILESCc1cc(C(F)(F)F)n(-c2nc(-c3nnc(SCc4ccc(F)cc4)n3C)cs2)n1
InChIInChI=1S/C18H14F4N6S2/c1-10-7-14(18(20,21)22)28(26-10)16-23-13(9-30-16)15-24-25-17(27(15)2)29-8-11-3-5-12(19)6-4-11/h3-7,9H,8H2,1-2H3
InChIKeyIZMJDZQOGKLUTR-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.88
Rot. Bonds5

About 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole

4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole (PubChem CID 1487801) has the molecular formula C18H14F4N6S2 and a molecular weight of 454.48 g/mol. Its IUPAC name is 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
PubChem CID1487801
Molecular FormulaC18H14F4N6S2
Molecular Weight454.48 g/mol
Exact Mass454.07
IUPAC Name4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
SMILESCc1cc(C(F)(F)F)n(-c2nc(-c3nnc(SCc4ccc(F)cc4)n3C)cs2)n1
InChIInChI=1S/C18H14F4N6S2/c1-10-7-14(18(20,21)22)28(26-10)16-23-13(9-30-16)15-24-25-17(27(15)2)29-8-11-3-5-12(19)6-4-11/h3-7,9H,8H2,1-2H3
InChIKeyIZMJDZQOGKLUTR-UHFFFAOYSA-N
XLogP4.88
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 155517286
4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-amine
CID 155539872
N-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 155567585
3-Benzylsulfanyl-5-(2-ethyl-5-methylpyrazol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 2744206
4-allyl-3-[(3-methylbenzyl)sulfanyl]-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazole
CID 3754375
4-[5-[(4-Fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
CID 3827879
4-allyl-3-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-5-{[3-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazole
CID 3836416
3-(3-Ethyl-1-methylpyrazol-5-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56692515
Thiazolo[3,2-b]1,2,4-triazole, 2-trifluoromethyl-6-methyl-5-(2-phenyl-4-pyrimidyl)-
CID 632351
4-[5-Benzylsulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
CID 2744098
4-methyl-3-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-5-{[4-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazole
CID 3362647
3-(2,5-difluorophenyl)-6-(1,3-dimethyl-1H-pyrazol-5-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45491423

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
The IUPAC name of 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole (CID 1487801) is 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
The canonical SMILES for 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole is Cc1cc(C(F)(F)F)n(-c2nc(-c3nnc(SCc4ccc(F)cc4)n3C)cs2)n1.
What is the InChIKey of 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
The InChIKey is IZMJDZQOGKLUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N6S2/c1-10-7-14(18(20,21)22)28(26-10)16-23-13(9-30-16)15-24-25-17(27(15)2)29-8-11-3-5-12(19)6-4-11/h3-7,9H,8H2,1-2H3.
What are the key properties of 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole has a molecular weight of 454.48 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole is sourced from PubChem (CID 1487801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).