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

C20H17F2N5OS — CID 166156433

IUPAC5-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide
SMILESCC(C)(C)c1c(C(=O)Nc2nc3ccc(F)cc3s2)nnn1-c1ccccc1F
InChIInChI=1S/C20H17F2N5OS/c1-20(2,3)17-16(25-26-27(17)14-7-5-4-6-12(14)22)18(28)24-19-23-13-9-8-11(21)10-15(13)29-19/h4-10H,1-3H3,(H,23,24,28)
InChIKeyZXPGDHHTWKEAFY-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.70
Rot. Bonds3

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

5-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide (PubChem CID 166156433) has the molecular formula C20H17F2N5OS and a molecular weight of 413.45 g/mol. Its IUPAC name is 5-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide
PubChem CID166156433
Molecular FormulaC20H17F2N5OS
Molecular Weight413.45 g/mol
Exact Mass413.11
IUPAC Name5-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide
SMILESCC(C)(C)c1c(C(=O)Nc2nc3ccc(F)cc3s2)nnn1-c1ccccc1F
InChIInChI=1S/C20H17F2N5OS/c1-20(2,3)17-16(25-26-27(17)14-7-5-4-6-12(14)22)18(28)24-19-23-13-9-8-11(21)10-15(13)29-19/h4-10H,1-3H3,(H,23,24,28)
InChIKeyZXPGDHHTWKEAFY-UHFFFAOYSA-N
XLogP4.70
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide?
The IUPAC name of 5-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide (CID 166156433) is 5-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide?
The canonical SMILES for 5-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide is CC(C)(C)c1c(C(=O)Nc2nc3ccc(F)cc3s2)nnn1-c1ccccc1F.
What is the InChIKey of 5-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide?
The InChIKey is ZXPGDHHTWKEAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5OS/c1-20(2,3)17-16(25-26-27(17)14-7-5-4-6-12(14)22)18(28)24-19-23-13-9-8-11(21)10-15(13)29-19/h4-10H,1-3H3,(H,23,24,28).
What are the key properties of 5-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide?
5-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 166156433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).