6-(2-fluoro-4-pyridinyl)-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C19H12FN5S — CID 42611388

IUPAC6-(2-fluoro-4-pyridinyl)-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1cc(-c2nn3c(Cc4cccc5ccccc45)nnc3s2)ccn1
InChIInChI=1S/C19H12FN5S/c20-16-10-14(8-9-21-16)18-24-25-17(22-23-19(25)26-18)11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10H,11H2
InChIKeyPJMCQWRIBJKDHZ-UHFFFAOYSA-N
MW361.41 g/mol
LogP4.13
Rot. Bonds3

About 6-(2-fluoro-4-pyridinyl)-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(2-fluoro-4-pyridinyl)-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 42611388) has the molecular formula C19H12FN5S and a molecular weight of 361.41 g/mol. Its IUPAC name is 6-(2-fluoro-4-pyridinyl)-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2-fluoro-4-pyridinyl)-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID42611388
Molecular FormulaC19H12FN5S
Molecular Weight361.41 g/mol
Exact Mass361.08
IUPAC Name6-(2-fluoro-4-pyridinyl)-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1cc(-c2nn3c(Cc4cccc5ccccc45)nnc3s2)ccn1
InChIInChI=1S/C19H12FN5S/c20-16-10-14(8-9-21-16)18-24-25-17(22-23-19(25)26-18)11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10H,11H2
InChIKeyPJMCQWRIBJKDHZ-UHFFFAOYSA-N
XLogP4.13
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-pyridinyl)-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2-fluoro-4-pyridinyl)-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 42611388) is 6-(2-fluoro-4-pyridinyl)-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2-fluoro-4-pyridinyl)-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2-fluoro-4-pyridinyl)-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1cc(-c2nn3c(Cc4cccc5ccccc45)nnc3s2)ccn1.
What is the InChIKey of 6-(2-fluoro-4-pyridinyl)-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is PJMCQWRIBJKDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN5S/c20-16-10-14(8-9-21-16)18-24-25-17(22-23-19(25)26-18)11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10H,11H2.
What are the key properties of 6-(2-fluoro-4-pyridinyl)-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2-fluoro-4-pyridinyl)-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 361.41 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-pyridinyl)-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 42611388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).