N-(4-bromophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C13H12BrN5 — CID 5307801

IUPACN-(4-bromophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(Br)cc2)n2nc(C)nc2n1
InChIInChI=1S/C13H12BrN5/c1-8-7-12(17-11-5-3-10(14)4-6-11)19-13(15-8)16-9(2)18-19/h3-7,17H,1-2H3
InChIKeyNWZGBKYKGPGJOQ-UHFFFAOYSA-N
MW318.18 g/mol
LogP3.25
Rot. Bonds2

About N-(4-bromophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-(4-bromophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 5307801) has the molecular formula C13H12BrN5 and a molecular weight of 318.18 g/mol. Its IUPAC name is N-(4-bromophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID5307801
Molecular FormulaC13H12BrN5
Molecular Weight318.18 g/mol
Exact Mass317.03
IUPAC NameN-(4-bromophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(Br)cc2)n2nc(C)nc2n1
InChIInChI=1S/C13H12BrN5/c1-8-7-12(17-11-5-3-10(14)4-6-11)19-13(15-8)16-9(2)18-19/h3-7,17H,1-2H3
InChIKeyNWZGBKYKGPGJOQ-UHFFFAOYSA-N
XLogP3.25
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(4-bromophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 5307801) is N-(4-bromophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(4-bromophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(4-bromophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2ccc(Br)cc2)n2nc(C)nc2n1.
What is the InChIKey of N-(4-bromophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is NWZGBKYKGPGJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5/c1-8-7-12(17-11-5-3-10(14)4-6-11)19-13(15-8)16-9(2)18-19/h3-7,17H,1-2H3.
What are the key properties of N-(4-bromophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-(4-bromophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 318.18 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 5307801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).