N-[2-(3-bromophenoxy)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C14H14BrN5O — CID 133270163

IUPACN-[2-(3-bromophenoxy)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(NCCOc2cccc(Br)c2)n2ncnc2n1
InChIInChI=1S/C14H14BrN5O/c1-10-7-13(20-14(19-10)17-9-18-20)16-5-6-21-12-4-2-3-11(15)8-12/h2-4,7-9,16H,5-6H2,1H3
InChIKeyVJJAPFJSRXQYRK-UHFFFAOYSA-N
MW348.20 g/mol
LogP2.69
Rot. Bonds5

About N-[2-(3-bromophenoxy)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[2-(3-bromophenoxy)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 133270163) has the molecular formula C14H14BrN5O and a molecular weight of 348.20 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID133270163
Molecular FormulaC14H14BrN5O
Molecular Weight348.20 g/mol
Exact Mass347.04
IUPAC NameN-[2-(3-bromophenoxy)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(NCCOc2cccc(Br)c2)n2ncnc2n1
InChIInChI=1S/C14H14BrN5O/c1-10-7-13(20-14(19-10)17-9-18-20)16-5-6-21-12-4-2-3-11(15)8-12/h2-4,7-9,16H,5-6H2,1H3
InChIKeyVJJAPFJSRXQYRK-UHFFFAOYSA-N
XLogP2.69
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[2-(3-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918666
N-[2-(2-tert-butylphenoxy)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133293620
5-methyl-N-(3-phenylmethoxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 18095972
5-methyl-N-(3-propoxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 82944187
5-chloro-N-(2-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918665
N-[(2-bromophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 61401875
5-chloro-N-(3-phenoxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918753
N-(5-chloropentyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 107320766
4-methoxy-1-N-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)butane-1,3-diamine
CID 114163264
2-[[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenol
CID 115598697
5-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 79040439
N-(2,2-diphenylethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 3228693

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 133270163) is N-[2-(3-bromophenoxy)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(NCCOc2cccc(Br)c2)n2ncnc2n1.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is VJJAPFJSRXQYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5O/c1-10-7-13(20-14(19-10)17-9-18-20)16-5-6-21-12-4-2-3-11(15)8-12/h2-4,7-9,16H,5-6H2,1H3.
What are the key properties of N-[2-(3-bromophenoxy)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[2-(3-bromophenoxy)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 348.20 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 133270163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).