3-(benzotriazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H11N7S — CID 2028808

IUPAC3-(benzotriazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIInChI=1S/C16H11N7S/c1-2-6-11(7-3-1)15-20-23-14(18-19-16(23)24-15)10-22-13-9-5-4-8-12(13)17-21-22/h1-9H,10H2
InChIKeyIFRYKBXNKQBFIE-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.65
Rot. Bonds3

About 3-(benzotriazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(benzotriazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2028808) has the molecular formula C16H11N7S and a molecular weight of 333.38 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzotriazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2028808
Molecular FormulaC16H11N7S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Name3-(benzotriazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIInChI=1S/C16H11N7S/c1-2-6-11(7-3-1)15-20-23-14(18-19-16(23)24-15)10-22-13-9-5-4-8-12(13)17-21-22/h1-9H,10H2
InChIKeyIFRYKBXNKQBFIE-UHFFFAOYSA-N
XLogP2.65
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2028808) is 3-(benzotriazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzotriazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzotriazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1.
What is the InChIKey of 3-(benzotriazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is IFRYKBXNKQBFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N7S/c1-2-6-11(7-3-1)15-20-23-14(18-19-16(23)24-15)10-22-13-9-5-4-8-12(13)17-21-22/h1-9H,10H2.
What are the key properties of 3-(benzotriazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzotriazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 333.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2028808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).