5-chloro-N-(3-phenoxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C14H14ClN5O — CID 102918753

IUPAC5-chloro-N-(3-phenoxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESClc1cc(NCCCOc2ccccc2)n2ncnc2n1
InChIInChI=1S/C14H14ClN5O/c15-12-9-13(20-14(19-12)17-10-18-20)16-7-4-8-21-11-5-2-1-3-6-11/h1-3,5-6,9-10,16H,4,7-8H2
InChIKeySRKDXMGZKXFJKD-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.66
Rot. Bonds6

About 5-chloro-N-(3-phenoxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-chloro-N-(3-phenoxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 102918753) has the molecular formula C14H14ClN5O and a molecular weight of 303.75 g/mol. Its IUPAC name is 5-chloro-N-(3-phenoxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-N-(3-phenoxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID102918753
Molecular FormulaC14H14ClN5O
Molecular Weight303.75 g/mol
Exact Mass303.09
IUPAC Name5-chloro-N-(3-phenoxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESClc1cc(NCCCOc2ccccc2)n2ncnc2n1
InChIInChI=1S/C14H14ClN5O/c15-12-9-13(20-14(19-12)17-10-18-20)16-7-4-8-21-11-5-2-1-3-6-11/h1-3,5-6,9-10,16H,4,7-8H2
InChIKeySRKDXMGZKXFJKD-UHFFFAOYSA-N
XLogP2.66
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.66
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-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918665
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
5-methyl-N-(3-phenylmethoxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 18095972
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-(3-imidazol-1-ylpropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918251
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
ethyl 3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanoate
CID 102918711
N-[2-(3-bromophenoxy)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133270163
1-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-methoxypropan-2-ol
CID 102918881

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-phenoxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-chloro-N-(3-phenoxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 102918753) is 5-chloro-N-(3-phenoxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-N-(3-phenoxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-N-(3-phenoxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Clc1cc(NCCCOc2ccccc2)n2ncnc2n1.
What is the InChIKey of 5-chloro-N-(3-phenoxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is SRKDXMGZKXFJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O/c15-12-9-13(20-14(19-12)17-10-18-20)16-7-4-8-21-11-5-2-1-3-6-11/h1-3,5-6,9-10,16H,4,7-8H2.
What are the key properties of 5-chloro-N-(3-phenoxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-chloro-N-(3-phenoxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 303.75 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-phenoxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 102918753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).