N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide

C17H8F5N5OS — CID 166156533

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)c1nnn(-c2ccccc2F)c1C(F)(F)F
InChIInChI=1S/C17H8F5N5OS/c18-8-5-6-10-12(7-8)29-16(23-10)24-15(28)13-14(17(20,21)22)27(26-25-13)11-4-2-1-3-9(11)19/h1-7H,(H,23,24,28)
InChIKeyMEZGLLIKDPMTSS-UHFFFAOYSA-N
MW425.34 g/mol
LogP4.43
Rot. Bonds3

About N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide (PubChem CID 166156533) has the molecular formula C17H8F5N5OS and a molecular weight of 425.34 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide
PubChem CID166156533
Molecular FormulaC17H8F5N5OS
Molecular Weight425.34 g/mol
Exact Mass425.04
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)c1nnn(-c2ccccc2F)c1C(F)(F)F
InChIInChI=1S/C17H8F5N5OS/c18-8-5-6-10-12(7-8)29-16(23-10)24-15(28)13-14(17(20,21)22)27(26-25-13)11-4-2-1-3-9(11)19/h1-7H,(H,23,24,28)
InChIKeyMEZGLLIKDPMTSS-UHFFFAOYSA-N
XLogP4.43
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide (CID 166156533) is N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide is O=C(Nc1nc2ccc(F)cc2s1)c1nnn(-c2ccccc2F)c1C(F)(F)F.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide?
The InChIKey is MEZGLLIKDPMTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F5N5OS/c18-8-5-6-10-12(7-8)29-16(23-10)24-15(28)13-14(17(20,21)22)27(26-25-13)11-4-2-1-3-9(11)19/h1-7H,(H,23,24,28).
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide has a molecular weight of 425.34 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide is sourced from PubChem (CID 166156533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).