3-benzyl-5,7-dimethyltetrazolo[1,5-a]pyrimidin-3-ium

C13H14N5+ — CID 677351

IUPAC3-benzyl-5,7-dimethyltetrazolo[1,5-a]pyrimidin-3-ium
SMILESCc1cc(C)n2nn[n+](Cc3ccccc3)c2n1
InChIInChI=1S/C13H14N5/c1-10-8-11(2)18-13(14-10)17(15-16-18)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3/q+1
InChIKeyOAZISTGDPZUGCC-UHFFFAOYSA-N
MW240.29 g/mol
LogP1.08
Rot. Bonds2

About 3-benzyl-5,7-dimethyltetrazolo[1,5-a]pyrimidin-3-ium

3-benzyl-5,7-dimethyltetrazolo[1,5-a]pyrimidin-3-ium (PubChem CID 677351) has the molecular formula C13H14N5+ and a molecular weight of 240.29 g/mol. Its IUPAC name is 3-benzyl-5,7-dimethyltetrazolo[1,5-a]pyrimidin-3-ium.

Molecular Properties

Compound Name3-benzyl-5,7-dimethyltetrazolo[1,5-a]pyrimidin-3-ium
PubChem CID677351
Molecular FormulaC13H14N5+
Molecular Weight240.29 g/mol
Exact Mass240.12
IUPAC Name3-benzyl-5,7-dimethyltetrazolo[1,5-a]pyrimidin-3-ium
SMILESCc1cc(C)n2nn[n+](Cc3ccccc3)c2n1
InChIInChI=1S/C13H14N5/c1-10-8-11(2)18-13(14-10)17(15-16-18)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3/q+1
InChIKeyOAZISTGDPZUGCC-UHFFFAOYSA-N
XLogP1.08
TPSA46.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
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
2,10-dimethylazecine
CID 126659012
2-benzyl-N-ethyl-6-methylpyrimidin-4-amine
CID 62191071
2-benzylsulfanyl-4,6-dimethylpyrimidine
CID 716895
2-benzyl-6-methyl-3-phenylpyrimidin-4-one
CID 13280786
1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-3-phenylpropan-1-one
CID 158965496
methyl sulfate;3,5,7-trimethyl-N-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-amine
CID 10785057
N-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]-N-methyl-1-phenylmethanamine
CID 2473900
5,7-dimethyl-2-(3-phenylpropylsulfonyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 99843152
2-benzyl-6-methylpyrimidine-4-carboxylic acid
CID 62746068
1-tert-butyl-3,5-dimethylpyrazole;phenylmethanamine
CID 139557415

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5,7-dimethyltetrazolo[1,5-a]pyrimidin-3-ium?
The IUPAC name of 3-benzyl-5,7-dimethyltetrazolo[1,5-a]pyrimidin-3-ium (CID 677351) is 3-benzyl-5,7-dimethyltetrazolo[1,5-a]pyrimidin-3-ium.
What is the SMILES notation for 3-benzyl-5,7-dimethyltetrazolo[1,5-a]pyrimidin-3-ium?
The canonical SMILES for 3-benzyl-5,7-dimethyltetrazolo[1,5-a]pyrimidin-3-ium is Cc1cc(C)n2nn[n+](Cc3ccccc3)c2n1.
What is the InChIKey of 3-benzyl-5,7-dimethyltetrazolo[1,5-a]pyrimidin-3-ium?
The InChIKey is OAZISTGDPZUGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N5/c1-10-8-11(2)18-13(14-10)17(15-16-18)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3/q+1.
What are the key properties of 3-benzyl-5,7-dimethyltetrazolo[1,5-a]pyrimidin-3-ium?
3-benzyl-5,7-dimethyltetrazolo[1,5-a]pyrimidin-3-ium has a molecular weight of 240.29 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5,7-dimethyltetrazolo[1,5-a]pyrimidin-3-ium is sourced from PubChem (CID 677351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).