3-(4-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H13FN4OS — CID 7313651

IUPAC3-(4-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(OCc2nn3c(-c4ccc(F)cc4)nnc3s2)cc1
InChIInChI=1S/C17H13FN4OS/c1-11-2-8-14(9-3-11)23-10-15-21-22-16(19-20-17(22)24-15)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3
InChIKeyDRIZZPRKCXGRLJ-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.88
Rot. Bonds4

About 3-(4-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(4-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 7313651) has the molecular formula C17H13FN4OS and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID7313651
Molecular FormulaC17H13FN4OS
Molecular Weight340.38 g/mol
Exact Mass340.08
IUPAC Name3-(4-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(OCc2nn3c(-c4ccc(F)cc4)nnc3s2)cc1
InChIInChI=1S/C17H13FN4OS/c1-11-2-8-14(9-3-11)23-10-15-21-22-16(19-20-17(22)24-15)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3
InChIKeyDRIZZPRKCXGRLJ-UHFFFAOYSA-N
XLogP3.88
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 7313651) is 3-(4-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccc(OCc2nn3c(-c4ccc(F)cc4)nnc3s2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is DRIZZPRKCXGRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4OS/c1-11-2-8-14(9-3-11)23-10-15-21-22-16(19-20-17(22)24-15)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 340.38 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 7313651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).