3-pyridin-4-yl-6-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C14H6F3N5S — CID 51048897

IUPAC3-pyridin-4-yl-6-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(-c2nn3c(-c4ccncc4)nnc3s2)c(F)c1F
InChIInChI=1S/C14H6F3N5S/c15-9-2-1-8(10(16)11(9)17)13-21-22-12(19-20-14(22)23-13)7-3-5-18-6-4-7/h1-6H
InChIKeyCSSSRQDUDLQTCQ-UHFFFAOYSA-N
MW333.30 g/mol
LogP3.33
Rot. Bonds2

About 3-pyridin-4-yl-6-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-pyridin-4-yl-6-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 51048897) has the molecular formula C14H6F3N5S and a molecular weight of 333.30 g/mol. Its IUPAC name is 3-pyridin-4-yl-6-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-pyridin-4-yl-6-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID51048897
Molecular FormulaC14H6F3N5S
Molecular Weight333.30 g/mol
Exact Mass333.03
IUPAC Name3-pyridin-4-yl-6-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(-c2nn3c(-c4ccncc4)nnc3s2)c(F)c1F
InChIInChI=1S/C14H6F3N5S/c15-9-2-1-8(10(16)11(9)17)13-21-22-12(19-20-14(22)23-13)7-3-5-18-6-4-7/h1-6H
InChIKeyCSSSRQDUDLQTCQ-UHFFFAOYSA-N
XLogP3.33
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-6-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-pyridin-4-yl-6-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 51048897) is 3-pyridin-4-yl-6-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-pyridin-4-yl-6-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-pyridin-4-yl-6-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1ccc(-c2nn3c(-c4ccncc4)nnc3s2)c(F)c1F.
What is the InChIKey of 3-pyridin-4-yl-6-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is CSSSRQDUDLQTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F3N5S/c15-9-2-1-8(10(16)11(9)17)13-21-22-12(19-20-14(22)23-13)7-3-5-18-6-4-7/h1-6H.
What are the key properties of 3-pyridin-4-yl-6-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-pyridin-4-yl-6-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 333.30 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-6-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 51048897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).