3-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)triazolo[4,5-d]pyrimidin-7-amine

C16H19ClN6O — CID 43816100

IUPAC3-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCCNc1ncnc2c1nnn2Cc1ccccc1Cl
InChIInChI=1S/C16H19ClN6O/c1-2-24-9-5-8-18-15-14-16(20-11-19-15)23(22-21-14)10-12-6-3-4-7-13(12)17/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,18,19,20)
InChIKeyHMBFJEJJVQQDAJ-UHFFFAOYSA-N
MW346.82 g/mol
LogP2.76
Rot. Bonds8

About 3-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)triazolo[4,5-d]pyrimidin-7-amine

3-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 43816100) has the molecular formula C16H19ClN6O and a molecular weight of 346.82 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID43816100
Molecular FormulaC16H19ClN6O
Molecular Weight346.82 g/mol
Exact Mass346.13
IUPAC Name3-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCCNc1ncnc2c1nnn2Cc1ccccc1Cl
InChIInChI=1S/C16H19ClN6O/c1-2-24-9-5-8-18-15-14-16(20-11-19-15)23(22-21-14)10-12-6-3-4-7-13(12)17/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,18,19,20)
InChIKeyHMBFJEJJVQQDAJ-UHFFFAOYSA-N
XLogP2.76
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)triazolo[4,5-d]pyrimidin-7-amine (CID 43816100) is 3-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)triazolo[4,5-d]pyrimidin-7-amine is CCOCCCNc1ncnc2c1nnn2Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is HMBFJEJJVQQDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6O/c1-2-24-9-5-8-18-15-14-16(20-11-19-15)23(22-21-14)10-12-6-3-4-7-13(12)17/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,18,19,20).
What are the key properties of 3-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)triazolo[4,5-d]pyrimidin-7-amine?
3-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 346.82 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 43816100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).