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

C13H9F3N4S — CID 151982115

IUPAC5-methyl-4-(2H-triazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCc1sc(-c2ccc(C(F)(F)F)cc2)nc1-c1cn[nH]n1
InChIInChI=1S/C13H9F3N4S/c1-7-11(10-6-17-20-19-10)18-12(21-7)8-2-4-9(5-3-8)13(14,15)16/h2-6H,1H3,(H,17,19,20)
InChIKeyUCXAJHXLUUXPCD-UHFFFAOYSA-N
MW310.30 g/mol
LogP3.92
Rot. Bonds2

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

5-methyl-4-(2H-triazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 151982115) has the molecular formula C13H9F3N4S and a molecular weight of 310.30 g/mol. Its IUPAC name is 5-methyl-4-(2H-triazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name5-methyl-4-(2H-triazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID151982115
Molecular FormulaC13H9F3N4S
Molecular Weight310.30 g/mol
Exact Mass310.05
IUPAC Name5-methyl-4-(2H-triazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCc1sc(-c2ccc(C(F)(F)F)cc2)nc1-c1cn[nH]n1
InChIInChI=1S/C13H9F3N4S/c1-7-11(10-6-17-20-19-10)18-12(21-7)8-2-4-9(5-3-8)13(14,15)16/h2-6H,1H3,(H,17,19,20)
InChIKeyUCXAJHXLUUXPCD-UHFFFAOYSA-N
XLogP3.92
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(2H-triazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 5-methyl-4-(2H-triazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (CID 151982115) is 5-methyl-4-(2H-triazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 5-methyl-4-(2H-triazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 5-methyl-4-(2H-triazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1-c1cn[nH]n1.
What is the InChIKey of 5-methyl-4-(2H-triazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is UCXAJHXLUUXPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4S/c1-7-11(10-6-17-20-19-10)18-12(21-7)8-2-4-9(5-3-8)13(14,15)16/h2-6H,1H3,(H,17,19,20).
What are the key properties of 5-methyl-4-(2H-triazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
5-methyl-4-(2H-triazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 310.30 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(2H-triazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 151982115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).