N,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate

C11H14ClN3O4S — CID 3235709

IUPACN,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate
SMILESCN(C)c1nc(-c2ccccc2)[n+](C)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C11H14N3S.ClHO4/c1-13(2)11-12-10(14(3)15-11)9-7-5-4-6-8-9;2-1(3,4)5/h4-8H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyYQGBAIVVBRFNEX-UHFFFAOYSA-M
MW319.77 g/mol
LogP-3.06
Rot. Bonds2

About N,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate

N,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate (PubChem CID 3235709) has the molecular formula C11H14ClN3O4S and a molecular weight of 319.77 g/mol. Its IUPAC name is N,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate.

Molecular Properties

Compound NameN,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate
PubChem CID3235709
Molecular FormulaC11H14ClN3O4S
Molecular Weight319.77 g/mol
Exact Mass319.04
IUPAC NameN,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate
SMILESCN(C)c1nc(-c2ccccc2)[n+](C)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C11H14N3S.ClHO4/c1-13(2)11-12-10(14(3)15-11)9-7-5-4-6-8-9;2-1(3,4)5/h4-8H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyYQGBAIVVBRFNEX-UHFFFAOYSA-M
XLogP-3.06
TPSA112.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 5-3.06
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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Frequently Asked Questions

What is the IUPAC name of N,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate?
The IUPAC name of N,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate (CID 3235709) is N,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate.
What is the SMILES notation for N,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate?
The canonical SMILES for N,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate is CN(C)c1nc(-c2ccccc2)[n+](C)s1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of N,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate?
The InChIKey is YQGBAIVVBRFNEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14N3S.ClHO4/c1-13(2)11-12-10(14(3)15-11)9-7-5-4-6-8-9;2-1(3,4)5/h4-8H,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of N,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate?
N,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate has a molecular weight of 319.77 g/mol, XLogP of -3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate is sourced from PubChem (CID 3235709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).