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

C22H18F3N5OS — CID 24962979

IUPACN-benzyl-4-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cn(Cc3ccc(C(F)(F)F)cc3)nn2)sc1C(=O)NCc1ccccc1
InChIInChI=1S/C22H18F3N5OS/c1-14-19(20(31)26-11-15-5-3-2-4-6-15)32-21(27-14)18-13-30(29-28-18)12-16-7-9-17(10-8-16)22(23,24)25/h2-10,13H,11-12H2,1H3,(H,26,31)
InChIKeyZMAQBOJZMJZXPJ-UHFFFAOYSA-N
MW457.48 g/mol
LogP4.71
Rot. Bonds6

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

N-benzyl-4-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide (PubChem CID 24962979) has the molecular formula C22H18F3N5OS and a molecular weight of 457.48 g/mol. Its IUPAC name is N-benzyl-4-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide
PubChem CID24962979
Molecular FormulaC22H18F3N5OS
Molecular Weight457.48 g/mol
Exact Mass457.12
IUPAC NameN-benzyl-4-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cn(Cc3ccc(C(F)(F)F)cc3)nn2)sc1C(=O)NCc1ccccc1
InChIInChI=1S/C22H18F3N5OS/c1-14-19(20(31)26-11-15-5-3-2-4-6-15)32-21(27-14)18-13-30(29-28-18)12-16-7-9-17(10-8-16)22(23,24)25/h2-10,13H,11-12H2,1H3,(H,26,31)
InChIKeyZMAQBOJZMJZXPJ-UHFFFAOYSA-N
XLogP4.71
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-benzyl-4-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide (CID 24962979) is N-benzyl-4-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-4-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-benzyl-4-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide is Cc1nc(-c2cn(Cc3ccc(C(F)(F)F)cc3)nn2)sc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is ZMAQBOJZMJZXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5OS/c1-14-19(20(31)26-11-15-5-3-2-4-6-15)32-21(27-14)18-13-30(29-28-18)12-16-7-9-17(10-8-16)22(23,24)25/h2-10,13H,11-12H2,1H3,(H,26,31).
What are the key properties of N-benzyl-4-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide?
N-benzyl-4-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 457.48 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 24962979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).