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

C13H12ClN5O — CID 102918665

IUPAC5-chloro-N-(2-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESClc1cc(NCCOc2ccccc2)n2ncnc2n1
InChIInChI=1S/C13H12ClN5O/c14-11-8-12(19-13(18-11)16-9-17-19)15-6-7-20-10-4-2-1-3-5-10/h1-5,8-9,15H,6-7H2
InChIKeyHLQUMEDJLPLLAV-UHFFFAOYSA-N
MW289.73 g/mol
LogP2.27
Rot. Bonds5

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

5-chloro-N-(2-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 102918665) has the molecular formula C13H12ClN5O and a molecular weight of 289.73 g/mol. Its IUPAC name is 5-chloro-N-(2-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-N-(2-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID102918665
Molecular FormulaC13H12ClN5O
Molecular Weight289.73 g/mol
Exact Mass289.07
IUPAC Name5-chloro-N-(2-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESClc1cc(NCCOc2ccccc2)n2ncnc2n1
InChIInChI=1S/C13H12ClN5O/c14-11-8-12(19-13(18-11)16-9-17-19)15-6-7-20-10-4-2-1-3-5-10/h1-5,8-9,15H,6-7H2
InChIKeyHLQUMEDJLPLLAV-UHFFFAOYSA-N
XLogP2.27
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 52.27
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-(3-phenoxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918753
5-chloro-N-[2-(3-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918666
N-(3-butoxypropyl)-5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102919154
N-[2-(3-bromophenoxy)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133270163
5-chloro-N-(2-cyclopropylethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918943
5-chloro-N-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918380
5-chloro-N-(2-cyclopentylethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918495
5-chloro-N-(2,2-dimethylpropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918505
1-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-methoxypropan-2-ol
CID 102918881
[1-[[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]methyl]cyclopropyl]methanol
CID 102919048
5-methyl-N-(3-phenylmethoxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 18095972
5-chloro-N-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 106194623

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-chloro-N-(2-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 102918665) is 5-chloro-N-(2-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-N-(2-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-N-(2-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Clc1cc(NCCOc2ccccc2)n2ncnc2n1.
What is the InChIKey of 5-chloro-N-(2-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is HLQUMEDJLPLLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O/c14-11-8-12(19-13(18-11)16-9-17-19)15-6-7-20-10-4-2-1-3-5-10/h1-5,8-9,15H,6-7H2.
What are the key properties of 5-chloro-N-(2-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-chloro-N-(2-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 289.73 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 102918665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).