5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine

C17H14BrN6+ — CID 5327131

IUPAC5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine
SMILESBrc1cccc(-c2cc(NCc3ccncc3)[n+]3[nH]cnc3n2)c1
InChIInChI=1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1
InChIKeyYWBFPKPWMSWWEA-UHFFFAOYSA-O
MW382.25 g/mol
LogP2.98
Rot. Bonds4

About 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine

5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine (PubChem CID 5327131) has the molecular formula C17H14BrN6+ and a molecular weight of 382.25 g/mol. Its IUPAC name is 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine.

Molecular Properties

Compound Name5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine
PubChem CID5327131
Molecular FormulaC17H14BrN6+
Molecular Weight382.25 g/mol
Exact Mass381.05
IUPAC Name5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine
SMILESBrc1cccc(-c2cc(NCc3ccncc3)[n+]3[nH]cnc3n2)c1
InChIInChI=1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1
InChIKeyYWBFPKPWMSWWEA-UHFFFAOYSA-O
XLogP2.98
TPSA70.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine?
The IUPAC name of 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine (CID 5327131) is 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine.
What is the SMILES notation for 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine?
The canonical SMILES for 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine is Brc1cccc(-c2cc(NCc3ccncc3)[n+]3[nH]cnc3n2)c1.
What is the InChIKey of 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine?
The InChIKey is YWBFPKPWMSWWEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1.
What are the key properties of 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine?
5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine has a molecular weight of 382.25 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine is sourced from PubChem (CID 5327131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).