2,3,4,5,6-pentafluoro-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide

C16H6F5N5OS — CID 17219634

IUPAC2,3,4,5,6-pentafluoro-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2nn3cnnc3s2)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H6F5N5OS/c17-9-8(10(18)12(20)13(21)11(9)19)14(27)23-7-3-1-6(2-4-7)15-25-26-5-22-24-16(26)28-15/h1-5H,(H,23,27)
InChIKeyRTAZRXPWJVSWMD-UHFFFAOYSA-N
MW411.32 g/mol
LogP3.80
Rot. Bonds3

About 2,3,4,5,6-pentafluoro-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide

2,3,4,5,6-pentafluoro-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide (PubChem CID 17219634) has the molecular formula C16H6F5N5OS and a molecular weight of 411.32 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
PubChem CID17219634
Molecular FormulaC16H6F5N5OS
Molecular Weight411.32 g/mol
Exact Mass411.02
IUPAC Name2,3,4,5,6-pentafluoro-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2nn3cnnc3s2)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H6F5N5OS/c17-9-8(10(18)12(20)13(21)11(9)19)14(27)23-7-3-1-6(2-4-7)15-25-26-5-22-24-16(26)28-15/h1-5H,(H,23,27)
InChIKeyRTAZRXPWJVSWMD-UHFFFAOYSA-N
XLogP3.80
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 4679677
3-methoxy-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 5162115
N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]formamide
CID 168652646
5-(3-chlorophenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
CID 5032752
N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide
CID 3793754
3,5-dimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 4032843
6-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2989995
3,4-dimethyl-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3638789
4-methyl-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 17027405
2-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenoxy]acetic acid
CID 91678950
2,5-dichloro-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3440915
2-chloro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 50810862

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide (CID 17219634) is 2,3,4,5,6-pentafluoro-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide is O=C(Nc1ccc(-c2nn3cnnc3s2)cc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?
The InChIKey is RTAZRXPWJVSWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F5N5OS/c17-9-8(10(18)12(20)13(21)11(9)19)14(27)23-7-3-1-6(2-4-7)15-25-26-5-22-24-16(26)28-15/h1-5H,(H,23,27).
What are the key properties of 2,3,4,5,6-pentafluoro-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?
2,3,4,5,6-pentafluoro-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide has a molecular weight of 411.32 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide is sourced from PubChem (CID 17219634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).