3-(2-bromophenyl)-N-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

C16H12BrN5S — CID 18874536

IUPAC3-(2-bromophenyl)-N-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESCc1cccc(Nc2nn3c(-c4ccccc4Br)nnc3s2)c1
InChIInChI=1S/C16H12BrN5S/c1-10-5-4-6-11(9-10)18-15-21-22-14(19-20-16(22)23-15)12-7-2-3-8-13(12)17/h2-9H,1H3,(H,18,21)
InChIKeyUKTVTFFNSAOJQB-UHFFFAOYSA-N
MW386.28 g/mol
LogP4.67
Rot. Bonds3

About 3-(2-bromophenyl)-N-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

3-(2-bromophenyl)-N-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 18874536) has the molecular formula C16H12BrN5S and a molecular weight of 386.28 g/mol. Its IUPAC name is 3-(2-bromophenyl)-N-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

Compound Name3-(2-bromophenyl)-N-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
PubChem CID18874536
Molecular FormulaC16H12BrN5S
Molecular Weight386.28 g/mol
Exact Mass385.00
IUPAC Name3-(2-bromophenyl)-N-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESCc1cccc(Nc2nn3c(-c4ccccc4Br)nnc3s2)c1
InChIInChI=1S/C16H12BrN5S/c1-10-5-4-6-11(9-10)18-15-21-22-14(19-20-16(22)23-15)12-7-2-3-8-13(12)17/h2-9H,1H3,(H,18,21)
InChIKeyUKTVTFFNSAOJQB-UHFFFAOYSA-N
XLogP4.67
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-N-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The IUPAC name of 3-(2-bromophenyl)-N-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 18874536) is 3-(2-bromophenyl)-N-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.
What is the SMILES notation for 3-(2-bromophenyl)-N-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The canonical SMILES for 3-(2-bromophenyl)-N-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is Cc1cccc(Nc2nn3c(-c4ccccc4Br)nnc3s2)c1.
What is the InChIKey of 3-(2-bromophenyl)-N-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The InChIKey is UKTVTFFNSAOJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5S/c1-10-5-4-6-11(9-10)18-15-21-22-14(19-20-16(22)23-15)12-7-2-3-8-13(12)17/h2-9H,1H3,(H,18,21).
What are the key properties of 3-(2-bromophenyl)-N-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
3-(2-bromophenyl)-N-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 386.28 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-N-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 18874536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).