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

C27H22ClN3O4S — CID 118734011

IUPAC2-benzyl-N,N,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(C[n+]2sc(N(c3ccccc3)c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C27H22N3S.ClHO4/c1-5-13-22(14-6-1)21-29-26(23-15-7-2-8-16-23)28-27(31-29)30(24-17-9-3-10-18-24)25-19-11-4-12-20-25;2-1(3,4)5/h1-20H,21H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyFJTYTTLQZUDUBI-UHFFFAOYSA-M
MW520.01 g/mol
LogP1.86
Rot. Bonds6

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

2-benzyl-N,N,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate (PubChem CID 118734011) has the molecular formula C27H22ClN3O4S and a molecular weight of 520.01 g/mol. Its IUPAC name is 2-benzyl-N,N,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate.

Molecular Properties

Compound Name2-benzyl-N,N,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate
PubChem CID118734011
Molecular FormulaC27H22ClN3O4S
Molecular Weight520.01 g/mol
Exact Mass519.10
IUPAC Name2-benzyl-N,N,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(C[n+]2sc(N(c3ccccc3)c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C27H22N3S.ClHO4/c1-5-13-22(14-6-1)21-29-26(23-15-7-2-8-16-23)28-27(31-29)30(24-17-9-3-10-18-24)25-19-11-4-12-20-25;2-1(3,4)5/h1-20H,21H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyFJTYTTLQZUDUBI-UHFFFAOYSA-M
XLogP1.86
TPSA112.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.01
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(Methylamino)-2,3-diphenyl-1,2,4-thiadiazol-2-ium chloride
CID 14117443
5-Morpholino-2-phenyl-3-(p-tolyl)-1,2,4-thiadiazol-2-ium perchlorate
CID 15945005
5-Morpholino-2,3-diphenyl-1,2,4-thiadiazol-2-ium perchlorate
CID 15945006
N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
CID 501509
N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine;hydrobromide
CID 2129707
2,3-Diphenyl-5-(phenylamino)-1,2lambda5,4-thiadiazol-2-ylium bromide
CID 2873270
2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride
CID 15211139
N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide
CID 16238730
5-(Diphenylamino)-2,3-diphenyl-1,2,4-thiadiazol-2-ium perchlorate
CID 18552829
2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide
CID 45125815
5-(Diphenylamino)-2,3-diphenyl-1,2,4-thiadiazol-2-ium
CID 1600541
N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
CID 2313459

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N,N,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate?
The IUPAC name of 2-benzyl-N,N,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate (CID 118734011) is 2-benzyl-N,N,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate.
What is the SMILES notation for 2-benzyl-N,N,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate?
The canonical SMILES for 2-benzyl-N,N,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc(C[n+]2sc(N(c3ccccc3)c3ccccc3)nc2-c2ccccc2)cc1.
What is the InChIKey of 2-benzyl-N,N,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate?
The InChIKey is FJTYTTLQZUDUBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H22N3S.ClHO4/c1-5-13-22(14-6-1)21-29-26(23-15-7-2-8-16-23)28-27(31-29)30(24-17-9-3-10-18-24)25-19-11-4-12-20-25;2-1(3,4)5/h1-20H,21H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-benzyl-N,N,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate?
2-benzyl-N,N,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate has a molecular weight of 520.01 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N,N,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate is sourced from PubChem (CID 118734011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).