3-(benzimidazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H13FN6OS — CID 989962

IUPAC3-(benzimidazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(OCc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1
InChIInChI=1S/C18H13FN6OS/c19-12-5-7-13(8-6-12)26-10-17-23-25-16(21-22-18(25)27-17)9-24-11-20-14-3-1-2-4-15(14)24/h1-8,11H,9-10H2
InChIKeyHKTHUWNOPIZFDP-UHFFFAOYSA-N
MW380.41 g/mol
LogP3.30
Rot. Bonds5

About 3-(benzimidazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(benzimidazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 989962) has the molecular formula C18H13FN6OS and a molecular weight of 380.41 g/mol. Its IUPAC name is 3-(benzimidazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzimidazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID989962
Molecular FormulaC18H13FN6OS
Molecular Weight380.41 g/mol
Exact Mass380.09
IUPAC Name3-(benzimidazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(OCc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1
InChIInChI=1S/C18H13FN6OS/c19-12-5-7-13(8-6-12)26-10-17-23-25-16(21-22-18(25)27-17)9-24-11-20-14-3-1-2-4-15(14)24/h1-8,11H,9-10H2
InChIKeyHKTHUWNOPIZFDP-UHFFFAOYSA-N
XLogP3.30
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzimidazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 989962) is 3-(benzimidazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzimidazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzimidazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1ccc(OCc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1.
What is the InChIKey of 3-(benzimidazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is HKTHUWNOPIZFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN6OS/c19-12-5-7-13(8-6-12)26-10-17-23-25-16(21-22-18(25)27-17)9-24-11-20-14-3-1-2-4-15(14)24/h1-8,11H,9-10H2.
What are the key properties of 3-(benzimidazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzimidazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 380.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 989962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).