N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride

C21H18ClN3S — CID 5337639

IUPACN-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride
SMILES[Cl-].c1ccc(CNc2nc(-c3ccccc3)[n+](-c3ccccc3)s2)cc1
InChIInChI=1S/C21H17N3S.ClH/c1-4-10-17(11-5-1)16-22-21-23-20(18-12-6-2-7-13-18)24(25-21)19-14-8-3-9-15-19;/h1-15H,16H2;1H
InChIKeyVOJFANRIHOUIGP-UHFFFAOYSA-N
MW379.92 g/mol
LogP1.70
Rot. Bonds5

About N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride

N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride (PubChem CID 5337639) has the molecular formula C21H18ClN3S and a molecular weight of 379.92 g/mol. Its IUPAC name is N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride.

Molecular Properties

Compound NameN-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride
PubChem CID5337639
Molecular FormulaC21H18ClN3S
Molecular Weight379.92 g/mol
Exact Mass379.09
IUPAC NameN-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride
SMILES[Cl-].c1ccc(CNc2nc(-c3ccccc3)[n+](-c3ccccc3)s2)cc1
InChIInChI=1S/C21H17N3S.ClH/c1-4-10-17(11-5-1)16-22-21-23-20(18-12-6-2-7-13-18)24(25-21)19-14-8-3-9-15-19;/h1-15H,16H2;1H
InChIKeyVOJFANRIHOUIGP-UHFFFAOYSA-N
XLogP1.70
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.92
LogP ≤ 51.70
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-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride?
The IUPAC name of N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride (CID 5337639) is N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride.
What is the SMILES notation for N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride?
The canonical SMILES for N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride is [Cl-].c1ccc(CNc2nc(-c3ccccc3)[n+](-c3ccccc3)s2)cc1.
What is the InChIKey of N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride?
The InChIKey is VOJFANRIHOUIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3S.ClH/c1-4-10-17(11-5-1)16-22-21-23-20(18-12-6-2-7-13-18)24(25-21)19-14-8-3-9-15-19;/h1-15H,16H2;1H.
What are the key properties of N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride?
N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride has a molecular weight of 379.92 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride is sourced from PubChem (CID 5337639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).