3-benzyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

C16H13N5S — CID 972644

IUPAC3-benzyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESc1ccc(Cc2nnc3sc(Nc4ccccc4)nn23)cc1
InChIInChI=1S/C16H13N5S/c1-3-7-12(8-4-1)11-14-18-19-16-21(14)20-15(22-16)17-13-9-5-2-6-10-13/h1-10H,11H2,(H,17,20)
InChIKeyTZJNCXBPMBICOT-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.52
Rot. Bonds4

About 3-benzyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

3-benzyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 972644) has the molecular formula C16H13N5S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-benzyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

Compound Name3-benzyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
PubChem CID972644
Molecular FormulaC16H13N5S
Molecular Weight307.38 g/mol
Exact Mass307.09
IUPAC Name3-benzyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESc1ccc(Cc2nnc3sc(Nc4ccccc4)nn23)cc1
InChIInChI=1S/C16H13N5S/c1-3-7-12(8-4-1)11-14-18-19-16-21(14)20-15(22-16)17-13-9-5-2-6-10-13/h1-10H,11H2,(H,17,20)
InChIKeyTZJNCXBPMBICOT-UHFFFAOYSA-N
XLogP3.52
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The IUPAC name of 3-benzyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 972644) is 3-benzyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.
What is the SMILES notation for 3-benzyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The canonical SMILES for 3-benzyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is c1ccc(Cc2nnc3sc(Nc4ccccc4)nn23)cc1.
What is the InChIKey of 3-benzyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The InChIKey is TZJNCXBPMBICOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5S/c1-3-7-12(8-4-1)11-14-18-19-16-21(14)20-15(22-16)17-13-9-5-2-6-10-13/h1-10H,11H2,(H,17,20).
What are the key properties of 3-benzyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
3-benzyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 307.38 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 972644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).