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

C20H17BrN3S+ — CID 25181254

IUPACN,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine;hydrobromide
SMILESBr.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/p+1
InChIKeyVNOTVCHVYQVXGB-UHFFFAOYSA-O
MW411.35 g/mol
LogP5.41
Rot. Bonds4

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

N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine;hydrobromide (PubChem CID 25181254) has the molecular formula C20H17BrN3S+ and a molecular weight of 411.35 g/mol. Its IUPAC name is N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine;hydrobromide.

Molecular Properties

Compound NameN,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine;hydrobromide
PubChem CID25181254
Molecular FormulaC20H17BrN3S+
Molecular Weight411.35 g/mol
Exact Mass410.03
IUPAC NameN,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine;hydrobromide
SMILESBr.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/p+1
InChIKeyVNOTVCHVYQVXGB-UHFFFAOYSA-O
XLogP5.41
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.35
LogP ≤ 55.41
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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Related Compounds

2-(2,2-dichloroethenyl)-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
CID 831013
N,N-dimethyl-3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine
CID 18830752
N,4,5-triphenyl-(3,4-15N2)1,3,4-thiadiazol-4-ium-2-(15N)amine chloride
CID 10451703
2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N-phenyl-1,2,4-thiadiazol-2-ium-5-amine
CID 1380190
5-N-methyl-2-N,5-N,4-triphenyl-1,3-thiazole-2,5-diamine
CID 4868296
4-(4-chlorophenyl)-N,5-diphenyl-1,3-thiazol-2-amine;hydrobromide
CID 2806453
N,6-diphenyl-1,2,4,5-tetrazin-3-amine
CID 134962975
4-(4-methylsulfanylphenyl)-N,5-diphenyl-1,3-thiazol-2-amine;hydrobromide
CID 17389451
N,5-diphenyloxadiazol-4-amine
CID 67789577
2-N,4-N,6-N-tris[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine-2,4,6-triamine
CID 146533849
azane;N-phenylaniline
CID 67074378
5-phenyl-N-pyridin-4-yl-1,3,4-thiadiazol-2-amine
CID 5147983

Frequently Asked Questions

What is the IUPAC name of N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine;hydrobromide?
The IUPAC name of N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine;hydrobromide (CID 25181254) is N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine;hydrobromide.
What is the SMILES notation for N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine;hydrobromide?
The canonical SMILES for N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine;hydrobromide 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;hydrobromide?
The InChIKey is VNOTVCHVYQVXGB-UHFFFAOYSA-O. 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/p+1.
What are the key properties of N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine;hydrobromide?
N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine;hydrobromide has a molecular weight of 411.35 g/mol, XLogP of 5.41, 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;hydrobromide is sourced from PubChem (CID 25181254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).