N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide

C20H16BrN3S — CID 2873270

IUPACN,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide
SMILES[Br-].c1ccc(Nc2nc(-c3ccccc3)[n+](-c3ccccc3)s2)cc1
InChIInChI=1S/C20H15N3S.BrH/c1-4-10-16(11-5-1)19-22-20(21-17-12-6-2-7-13-17)24-23(19)18-14-8-3-9-15-18;/h1-15H;1H
InChIKeyVNOTVCHVYQVXGB-UHFFFAOYSA-N
MW410.34 g/mol
LogP1.83
Rot. Bonds4

About N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide

N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide (PubChem CID 2873270) has the molecular formula C20H16BrN3S and a molecular weight of 410.34 g/mol. Its IUPAC name is N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide.

Molecular Properties

Compound NameN,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide
PubChem CID2873270
Molecular FormulaC20H16BrN3S
Molecular Weight410.34 g/mol
Exact Mass409.02
IUPAC NameN,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide
SMILES[Br-].c1ccc(Nc2nc(-c3ccccc3)[n+](-c3ccccc3)s2)cc1
InChIInChI=1S/C20H15N3S.BrH/c1-4-10-16(11-5-1)19-22-20(21-17-12-6-2-7-13-17)24-23(19)18-14-8-3-9-15-18;/h1-15H;1H
InChIKeyVNOTVCHVYQVXGB-UHFFFAOYSA-N
XLogP1.83
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide?
The IUPAC name of N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide (CID 2873270) is N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide.
What is the SMILES notation for N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide?
The canonical SMILES for N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide is [Br-].c1ccc(Nc2nc(-c3ccccc3)[n+](-c3ccccc3)s2)cc1.
What is the InChIKey of N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide?
The InChIKey is VNOTVCHVYQVXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3S.BrH/c1-4-10-16(11-5-1)19-22-20(21-17-12-6-2-7-13-17)24-23(19)18-14-8-3-9-15-18;/h1-15H;1H.
What are the key properties of N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide?
N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide has a molecular weight of 410.34 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide is sourced from PubChem (CID 2873270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).