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

C17H13ClN6 — CID 656330

IUPAC3-benzyl-N-(2-chlorophenyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESClc1ccccc1Nc1ncnc2c1nnn2Cc1ccccc1
InChIInChI=1S/C17H13ClN6/c18-13-8-4-5-9-14(13)21-16-15-17(20-11-19-16)24(23-22-15)10-12-6-2-1-3-7-12/h1-9,11H,10H2,(H,19,20,21)
InChIKeyFDZJHNXTWVLTFL-UHFFFAOYSA-N
MW336.79 g/mol
LogP3.67
Rot. Bonds4

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

3-benzyl-N-(2-chlorophenyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 656330) has the molecular formula C17H13ClN6 and a molecular weight of 336.79 g/mol. Its IUPAC name is 3-benzyl-N-(2-chlorophenyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-benzyl-N-(2-chlorophenyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID656330
Molecular FormulaC17H13ClN6
Molecular Weight336.79 g/mol
Exact Mass336.09
IUPAC Name3-benzyl-N-(2-chlorophenyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESClc1ccccc1Nc1ncnc2c1nnn2Cc1ccccc1
InChIInChI=1S/C17H13ClN6/c18-13-8-4-5-9-14(13)21-16-15-17(20-11-19-16)24(23-22-15)10-12-6-2-1-3-7-12/h1-9,11H,10H2,(H,19,20,21)
InChIKeyFDZJHNXTWVLTFL-UHFFFAOYSA-N
XLogP3.67
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(2-chlorophenyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-benzyl-N-(2-chlorophenyl)triazolo[4,5-d]pyrimidin-7-amine (CID 656330) is 3-benzyl-N-(2-chlorophenyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-benzyl-N-(2-chlorophenyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-benzyl-N-(2-chlorophenyl)triazolo[4,5-d]pyrimidin-7-amine is Clc1ccccc1Nc1ncnc2c1nnn2Cc1ccccc1.
What is the InChIKey of 3-benzyl-N-(2-chlorophenyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is FDZJHNXTWVLTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6/c18-13-8-4-5-9-14(13)21-16-15-17(20-11-19-16)24(23-22-15)10-12-6-2-1-3-7-12/h1-9,11H,10H2,(H,19,20,21).
What are the key properties of 3-benzyl-N-(2-chlorophenyl)triazolo[4,5-d]pyrimidin-7-amine?
3-benzyl-N-(2-chlorophenyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 336.79 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(2-chlorophenyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 656330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).