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

C20H16N3S+ — CID 2129707

IUPACN,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESc1ccc(Nc2nc(-c3ccccc3)[n+](-c3ccccc3)s2)cc1
InChIInChI=1S/C20H15N3S/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/p+1
InChIKeyMWKGMZRDURKJEZ-UHFFFAOYSA-O
MW330.44 g/mol
LogP4.83
Rot. Bonds4

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

N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine (PubChem CID 2129707) has the molecular formula C20H16N3S+ and a molecular weight of 330.44 g/mol. Its IUPAC name is N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine.

Molecular Properties

Compound NameN,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine
PubChem CID2129707
Molecular FormulaC20H16N3S+
Molecular Weight330.44 g/mol
Exact Mass330.11
IUPAC NameN,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESc1ccc(Nc2nc(-c3ccccc3)[n+](-c3ccccc3)s2)cc1
InChIInChI=1S/C20H15N3S/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/p+1
InChIKeyMWKGMZRDURKJEZ-UHFFFAOYSA-O
XLogP4.83
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 54.83
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?
The IUPAC name of N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine (CID 2129707) is N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine.
What is the SMILES notation for N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine?
The canonical SMILES for N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine is c1ccc(Nc2nc(-c3ccccc3)[n+](-c3ccccc3)s2)cc1.
What is the InChIKey of N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine?
The InChIKey is MWKGMZRDURKJEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H15N3S/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/p+1.
What are the key properties of N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine?
N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine has a molecular weight of 330.44 g/mol, XLogP of 4.83, 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 is sourced from PubChem (CID 2129707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).