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

C20H18FN5OS — CID 166156502

IUPACN-(1,3-benzothiazol-2-yl)-5-tert-butyl-1-(2-fluorophenyl)triazole-4-carboxamide
SMILESCC(C)(C)c1c(C(=O)Nc2nc3ccccc3s2)nnn1-c1ccccc1F
InChIInChI=1S/C20H18FN5OS/c1-20(2,3)17-16(24-25-26(17)14-10-6-4-8-12(14)21)18(27)23-19-22-13-9-5-7-11-15(13)28-19/h4-11H,1-3H3,(H,22,23,27)
InChIKeyRRXWBHPTVXGUFM-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.57
Rot. Bonds3

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

N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1-(2-fluorophenyl)triazole-4-carboxamide (PubChem CID 166156502) has the molecular formula C20H18FN5OS and a molecular weight of 395.46 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1-(2-fluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-5-tert-butyl-1-(2-fluorophenyl)triazole-4-carboxamide
PubChem CID166156502
Molecular FormulaC20H18FN5OS
Molecular Weight395.46 g/mol
Exact Mass395.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-5-tert-butyl-1-(2-fluorophenyl)triazole-4-carboxamide
SMILESCC(C)(C)c1c(C(=O)Nc2nc3ccccc3s2)nnn1-c1ccccc1F
InChIInChI=1S/C20H18FN5OS/c1-20(2,3)17-16(24-25-26(17)14-10-6-4-8-12(14)21)18(27)23-19-22-13-9-5-7-11-15(13)28-19/h4-11H,1-3H3,(H,22,23,27)
InChIKeyRRXWBHPTVXGUFM-UHFFFAOYSA-N
XLogP4.57
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1-(2-fluorophenyl)triazole-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1-(2-fluorophenyl)triazole-4-carboxamide (CID 166156502) is N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1-(2-fluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1-(2-fluorophenyl)triazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1-(2-fluorophenyl)triazole-4-carboxamide is CC(C)(C)c1c(C(=O)Nc2nc3ccccc3s2)nnn1-c1ccccc1F.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1-(2-fluorophenyl)triazole-4-carboxamide?
The InChIKey is RRXWBHPTVXGUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5OS/c1-20(2,3)17-16(24-25-26(17)14-10-6-4-8-12(14)21)18(27)23-19-22-13-9-5-7-11-15(13)28-19/h4-11H,1-3H3,(H,22,23,27).
What are the key properties of N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1-(2-fluorophenyl)triazole-4-carboxamide?
N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1-(2-fluorophenyl)triazole-4-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1-(2-fluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 166156502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).