methyl sulfate;3,5,7-trimethyl-N-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-amine

C15H19N5O4S — CID 10785057

IUPACmethyl sulfate;3,5,7-trimethyl-N-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-amine
SMILESCOS(=O)(=O)[O-].Cc1cc(C)n2nc(Nc3ccccc3)[n+](C)c2n1
InChIInChI=1S/C14H16N5.CH4O4S/c1-10-9-11(2)19-14(15-10)18(3)13(17-19)16-12-7-5-4-6-8-12;1-5-6(2,3)4/h4-9H,1-3H3,(H,16,17);1H3,(H,2,3,4)/q+1;/p-1
InChIKeyGJXSKCOYIHXLBB-UHFFFAOYSA-M
MW365.42 g/mol
LogP1.01
Rot. Bonds3

About methyl sulfate;3,5,7-trimethyl-N-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-amine

methyl sulfate;3,5,7-trimethyl-N-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-amine (PubChem CID 10785057) has the molecular formula C15H19N5O4S and a molecular weight of 365.42 g/mol. Its IUPAC name is methyl sulfate;3,5,7-trimethyl-N-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-amine.

Molecular Properties

Compound Namemethyl sulfate;3,5,7-trimethyl-N-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-amine
PubChem CID10785057
Molecular FormulaC15H19N5O4S
Molecular Weight365.42 g/mol
Exact Mass365.12
IUPAC Namemethyl sulfate;3,5,7-trimethyl-N-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-amine
SMILESCOS(=O)(=O)[O-].Cc1cc(C)n2nc(Nc3ccccc3)[n+](C)c2n1
InChIInChI=1S/C14H16N5.CH4O4S/c1-10-9-11(2)19-14(15-10)18(3)13(17-19)16-12-7-5-4-6-8-12;1-5-6(2,3)4/h4-9H,1-3H3,(H,16,17);1H3,(H,2,3,4)/q+1;/p-1
InChIKeyGJXSKCOYIHXLBB-UHFFFAOYSA-M
XLogP1.01
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate
CID 10715700
3-benzyl-5,7-dimethyltetrazolo[1,5-a]pyrimidin-3-ium
CID 677351
diphenylphosphanium;methyl sulfate
CID 158280708
1-(4-methoxyphenyl)sulfonyl-3-N,5-N-diphenylpyrazole-3,5-diamine
CID 121238392
1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine;methyl sulfate
CID 10620539
(E,3E)-3-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)imino]-1-methoxyprop-1-en-1-olate
CID 10830763
methyl 4-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate
CID 57412729
4,6,11,13-tetramethyl-3,7,8,10-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
CID 839943
dibismuth;N-phenylaniline;trisulfate
CID 174856272
3-(benzenesulfonyl)-N,5,7-trimethylpyrazolo[1,5-a]pyrimidin-2-amine
CID 44516817
diamino sulfate;N-phenylaniline
CID 21071865
4-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-N-naphthalen-2-ylbenzenesulfonamide;hydrochloride
CID 162651563

Frequently Asked Questions

What is the IUPAC name of methyl sulfate;3,5,7-trimethyl-N-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-amine?
The IUPAC name of methyl sulfate;3,5,7-trimethyl-N-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-amine (CID 10785057) is methyl sulfate;3,5,7-trimethyl-N-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-amine.
What is the SMILES notation for methyl sulfate;3,5,7-trimethyl-N-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-amine?
The canonical SMILES for methyl sulfate;3,5,7-trimethyl-N-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-amine is COS(=O)(=O)[O-].Cc1cc(C)n2nc(Nc3ccccc3)[n+](C)c2n1.
What is the InChIKey of methyl sulfate;3,5,7-trimethyl-N-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-amine?
The InChIKey is GJXSKCOYIHXLBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16N5.CH4O4S/c1-10-9-11(2)19-14(15-10)18(3)13(17-19)16-12-7-5-4-6-8-12;1-5-6(2,3)4/h4-9H,1-3H3,(H,16,17);1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methyl sulfate;3,5,7-trimethyl-N-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-amine?
methyl sulfate;3,5,7-trimethyl-N-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-amine has a molecular weight of 365.42 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;3,5,7-trimethyl-N-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-amine is sourced from PubChem (CID 10785057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).