N,4,5-triphenyl-(3,4-15N2)1,3,4-thiadiazol-4-ium-2-(15N)amine chloride

C20H16ClN3S — CID 10451703

IUPACN,4,5-triphenyl-(3,4-15N2)1,3,4-thiadiazol-4-ium-2-(15N)amine chloride
SMILES[Cl-].c1ccc([15NH]c2[15n][15n+](-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIInChI=1S/C20H16N3S.ClH/c1-4-10-16(11-5-1)19-23(18-14-8-3-9-15-18)22-20(24-19)21-17-12-6-2-7-13-17;/h1-15H,(H,21,22);1H/q+1;/p-1/i21+1,22+1,23+1;
InChIKeyPJTBQWQYYUXRQA-AVOHPZLSSA-M
MW368.87 g/mol
LogP1.83
Rot. Bonds4

About N,4,5-triphenyl-(3,4-15N2)1,3,4-thiadiazol-4-ium-2-(15N)amine chloride

N,4,5-triphenyl-(3,4-15N2)1,3,4-thiadiazol-4-ium-2-(15N)amine chloride (PubChem CID 10451703) has the molecular formula C20H16ClN3S and a molecular weight of 368.87 g/mol. Its IUPAC name is N,4,5-triphenyl-(3,4-15N2)1,3,4-thiadiazol-4-ium-2-(15N)amine chloride.

Molecular Properties

Compound NameN,4,5-triphenyl-(3,4-15N2)1,3,4-thiadiazol-4-ium-2-(15N)amine chloride
PubChem CID10451703
Molecular FormulaC20H16ClN3S
Molecular Weight368.87 g/mol
Exact Mass368.07
IUPAC NameN,4,5-triphenyl-(3,4-15N2)1,3,4-thiadiazol-4-ium-2-(15N)amine chloride
SMILES[Cl-].c1ccc([15NH]c2[15n][15n+](-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIInChI=1S/C20H16N3S.ClH/c1-4-10-16(11-5-1)19-23(18-14-8-3-9-15-18)22-20(24-19)21-17-12-6-2-7-13-17;/h1-15H,(H,21,22);1H/q+1;/p-1/i21+1,22+1,23+1;
InChIKeyPJTBQWQYYUXRQA-AVOHPZLSSA-M
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 ≤ 500368.87
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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Related Compounds

5-(4-methylsulfanylphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789686
4-[5-anilino-3-(4-fluorophenyl)-1,3,4-thiadiazol-3-ium-2-yl]phenol chloride
CID 135693220
N-(4-ethylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789718
4-[5-(4-ethylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride
CID 24789815
N-(4-ethylphenyl)-5-(3-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine
CID 24789752
5-(4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 23276031
N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide
CID 24789689
5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24939245
N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine;hydrobromide
CID 25181254
4-methyl-5-methylsulfanyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate
CID 14472459
5-phenyl-N-pyridin-4-yl-1,3,4-thiadiazol-2-amine
CID 5147983
N,6-diphenyl-1,2,4,5-tetrazin-3-amine
CID 134962975

Frequently Asked Questions

What is the IUPAC name of N,4,5-triphenyl-(3,4-15N2)1,3,4-thiadiazol-4-ium-2-(15N)amine chloride?
The IUPAC name of N,4,5-triphenyl-(3,4-15N2)1,3,4-thiadiazol-4-ium-2-(15N)amine chloride (CID 10451703) is N,4,5-triphenyl-(3,4-15N2)1,3,4-thiadiazol-4-ium-2-(15N)amine chloride.
What is the SMILES notation for N,4,5-triphenyl-(3,4-15N2)1,3,4-thiadiazol-4-ium-2-(15N)amine chloride?
The canonical SMILES for N,4,5-triphenyl-(3,4-15N2)1,3,4-thiadiazol-4-ium-2-(15N)amine chloride is [Cl-].c1ccc([15NH]c2[15n][15n+](-c3ccccc3)c(-c3ccccc3)s2)cc1.
What is the InChIKey of N,4,5-triphenyl-(3,4-15N2)1,3,4-thiadiazol-4-ium-2-(15N)amine chloride?
The InChIKey is PJTBQWQYYUXRQA-AVOHPZLSSA-M. The full InChI is InChI=1S/C20H16N3S.ClH/c1-4-10-16(11-5-1)19-23(18-14-8-3-9-15-18)22-20(24-19)21-17-12-6-2-7-13-17;/h1-15H,(H,21,22);1H/q+1;/p-1/i21+1,22+1,23+1;.
What are the key properties of N,4,5-triphenyl-(3,4-15N2)1,3,4-thiadiazol-4-ium-2-(15N)amine chloride?
N,4,5-triphenyl-(3,4-15N2)1,3,4-thiadiazol-4-ium-2-(15N)amine chloride has a molecular weight of 368.87 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,4,5-triphenyl-(3,4-15N2)1,3,4-thiadiazol-4-ium-2-(15N)amine chloride is sourced from PubChem (CID 10451703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).