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

C13H8ClF3N4S — CID 1483660

IUPAC5-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole
SMILESCc1nc(C(F)(F)F)c(-c2ncnn2-c2ccc(Cl)cc2)s1
InChIInChI=1S/C13H8ClF3N4S/c1-7-20-11(13(15,16)17)10(22-7)12-18-6-19-21(12)9-4-2-8(14)3-5-9/h2-6H,1H3
InChIKeyOCHGUDGLAKUVKI-UHFFFAOYSA-N
MW344.75 g/mol
LogP4.37
Rot. Bonds2

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

5-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 1483660) has the molecular formula C13H8ClF3N4S and a molecular weight of 344.75 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole
PubChem CID1483660
Molecular FormulaC13H8ClF3N4S
Molecular Weight344.75 g/mol
Exact Mass344.01
IUPAC Name5-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole
SMILESCc1nc(C(F)(F)F)c(-c2ncnn2-c2ccc(Cl)cc2)s1
InChIInChI=1S/C13H8ClF3N4S/c1-7-20-11(13(15,16)17)10(22-7)12-18-6-19-21(12)9-4-2-8(14)3-5-9/h2-6H,1H3
InChIKeyOCHGUDGLAKUVKI-UHFFFAOYSA-N
XLogP4.37
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 5-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole (CID 1483660) is 5-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 5-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 5-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole is Cc1nc(C(F)(F)F)c(-c2ncnn2-c2ccc(Cl)cc2)s1.
What is the InChIKey of 5-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is OCHGUDGLAKUVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N4S/c1-7-20-11(13(15,16)17)10(22-7)12-18-6-19-21(12)9-4-2-8(14)3-5-9/h2-6H,1H3.
What are the key properties of 5-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole?
5-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 344.75 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 1483660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).