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

C14H11F3N4S2 — CID 1478848

IUPAC4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCSc1nnc(-c2csc(-c3cccc(C(F)(F)F)c3)n2)n1C
InChIInChI=1S/C14H11F3N4S2/c1-21-11(19-20-13(21)22-2)10-7-23-12(18-10)8-4-3-5-9(6-8)14(15,16)17/h3-7H,1-2H3
InChIKeyMPUYOWNLTVQHET-UHFFFAOYSA-N
MW356.40 g/mol
LogP4.35
Rot. Bonds3

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

4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 1478848) has the molecular formula C14H11F3N4S2 and a molecular weight of 356.40 g/mol. Its IUPAC name is 4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID1478848
Molecular FormulaC14H11F3N4S2
Molecular Weight356.40 g/mol
Exact Mass356.04
IUPAC Name4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCSc1nnc(-c2csc(-c3cccc(C(F)(F)F)c3)n2)n1C
InChIInChI=1S/C14H11F3N4S2/c1-21-11(19-20-13(21)22-2)10-7-23-12(18-10)8-4-3-5-9(6-8)14(15,16)17/h3-7H,1-2H3
InChIKeyMPUYOWNLTVQHET-UHFFFAOYSA-N
XLogP4.35
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-5-{2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}-4H-1,2,4-triazole-3-thiol
CID 1478842
4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-5-(2-propynylsulfanyl)-4H-1,2,4-triazole
CID 4268460
4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 1478785
allyl 4-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl sulfide
CID 3535025
3-Ethyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 121013902
4-phenyl-2-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}methyl)-1,3-thiazole
CID 2317564
N-[3,5-bis(trifluoromethyl)phenyl]-2-{[4-methyl-5-(2-methyl-1,3-thiazol-4-yl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2809542
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-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
2-Methyl-4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-1,3-thiazole
CID 2744079
4-[4-(3-Fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
CID 2744097
4-[5-Benzylsulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
CID 2744098

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole (CID 1478848) is 4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole is CSc1nnc(-c2csc(-c3cccc(C(F)(F)F)c3)n2)n1C.
What is the InChIKey of 4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is MPUYOWNLTVQHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4S2/c1-21-11(19-20-13(21)22-2)10-7-23-12(18-10)8-4-3-5-9(6-8)14(15,16)17/h3-7H,1-2H3.
What are the key properties of 4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 356.40 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 1478848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).