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

C14H9BrN6S — CID 118712459

IUPACN-(4-bromophenyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESBrc1ccc(Nc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIInChI=1S/C14H9BrN6S/c15-10-1-3-11(4-2-10)17-13-20-21-12(18-19-14(21)22-13)9-5-7-16-8-6-9/h1-8H,(H,17,20)
InChIKeyYVFUDWOXKBEDOZ-UHFFFAOYSA-N
MW373.24 g/mol
LogP3.75
Rot. Bonds3

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

N-(4-bromophenyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 118712459) has the molecular formula C14H9BrN6S and a molecular weight of 373.24 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
PubChem CID118712459
Molecular FormulaC14H9BrN6S
Molecular Weight373.24 g/mol
Exact Mass371.98
IUPAC NameN-(4-bromophenyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESBrc1ccc(Nc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIInChI=1S/C14H9BrN6S/c15-10-1-3-11(4-2-10)17-13-20-21-12(18-19-14(21)22-13)9-5-7-16-8-6-9/h1-8H,(H,17,20)
InChIKeyYVFUDWOXKBEDOZ-UHFFFAOYSA-N
XLogP3.75
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The IUPAC name of N-(4-bromophenyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 118712459) is N-(4-bromophenyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.
What is the SMILES notation for N-(4-bromophenyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The canonical SMILES for N-(4-bromophenyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is Brc1ccc(Nc2nn3c(-c4ccncc4)nnc3s2)cc1.
What is the InChIKey of N-(4-bromophenyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The InChIKey is YVFUDWOXKBEDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN6S/c15-10-1-3-11(4-2-10)17-13-20-21-12(18-19-14(21)22-13)9-5-7-16-8-6-9/h1-8H,(H,17,20).
What are the key properties of N-(4-bromophenyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
N-(4-bromophenyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 373.24 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 118712459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).