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

C18H15N7S — CID 666318

IUPAC3-(benzotriazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(CCc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIInChI=1S/C18H15N7S/c1-2-6-13(7-3-1)10-11-17-22-25-16(20-21-18(25)26-17)12-24-15-9-5-4-8-14(15)19-23-24/h1-9H,10-12H2
InChIKeyCRNJMJIRRMJGNJ-UHFFFAOYSA-N
MW361.43 g/mol
LogP2.76
Rot. Bonds5

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

3-(benzotriazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 666318) has the molecular formula C18H15N7S and a molecular weight of 361.43 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzotriazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID666318
Molecular FormulaC18H15N7S
Molecular Weight361.43 g/mol
Exact Mass361.11
IUPAC Name3-(benzotriazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(CCc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIInChI=1S/C18H15N7S/c1-2-6-13(7-3-1)10-11-17-22-25-16(20-21-18(25)26-17)12-24-15-9-5-4-8-14(15)19-23-24/h1-9H,10-12H2
InChIKeyCRNJMJIRRMJGNJ-UHFFFAOYSA-N
XLogP2.76
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 52.76
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-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 666318) is 3-(benzotriazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzotriazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzotriazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(CCc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1.
What is the InChIKey of 3-(benzotriazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is CRNJMJIRRMJGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7S/c1-2-6-13(7-3-1)10-11-17-22-25-16(20-21-18(25)26-17)12-24-15-9-5-4-8-14(15)19-23-24/h1-9H,10-12H2.
What are the key properties of 3-(benzotriazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzotriazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 361.43 g/mol, XLogP of 2.76, 5 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-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 666318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).