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

C17H14FN5O2S — CID 16735390

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluoro-4-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nnc3sc(-c4ccnc(F)c4)nn23)cc1OC
InChIInChI=1S/C17H14FN5O2S/c1-24-12-4-3-10(7-13(12)25-2)8-15-20-21-17-23(15)22-16(26-17)11-5-6-19-14(18)9-11/h3-7,9H,8H2,1-2H3
InChIKeyRUFYRWIFNZQOSV-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.99
Rot. Bonds5

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

3-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluoro-4-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 16735390) has the molecular formula C17H14FN5O2S and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluoro-4-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluoro-4-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID16735390
Molecular FormulaC17H14FN5O2S
Molecular Weight371.40 g/mol
Exact Mass371.09
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluoro-4-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nnc3sc(-c4ccnc(F)c4)nn23)cc1OC
InChIInChI=1S/C17H14FN5O2S/c1-24-12-4-3-10(7-13(12)25-2)8-15-20-21-17-23(15)22-16(26-17)11-5-6-19-14(18)9-11/h3-7,9H,8H2,1-2H3
InChIKeyRUFYRWIFNZQOSV-UHFFFAOYSA-N
XLogP2.99
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluoro-4-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluoro-4-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 16735390) is 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluoro-4-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluoro-4-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluoro-4-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(Cc2nnc3sc(-c4ccnc(F)c4)nn23)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluoro-4-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is RUFYRWIFNZQOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2S/c1-24-12-4-3-10(7-13(12)25-2)8-15-20-21-17-23(15)22-16(26-17)11-5-6-19-14(18)9-11/h3-7,9H,8H2,1-2H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluoro-4-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluoro-4-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 371.40 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluoro-4-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 16735390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).