2-[[3-[(2-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethanol

C16H17ClN6O — CID 655125

IUPAC2-[[3-[(2-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethanol
SMILESOCCNc1nc(C2CC2)nc2c1nnn2Cc1ccccc1Cl
InChIInChI=1S/C16H17ClN6O/c17-12-4-2-1-3-11(12)9-23-16-13(21-22-23)15(18-7-8-24)19-14(20-16)10-5-6-10/h1-4,10,24H,5-9H2,(H,18,19,20)
InChIKeyOMINQJFLCUSJRS-UHFFFAOYSA-N
MW344.81 g/mol
LogP2.20
Rot. Bonds6

About 2-[[3-[(2-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethanol

2-[[3-[(2-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethanol (PubChem CID 655125) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 2-[[3-[(2-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[3-[(2-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethanol
PubChem CID655125
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name2-[[3-[(2-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethanol
SMILESOCCNc1nc(C2CC2)nc2c1nnn2Cc1ccccc1Cl
InChIInChI=1S/C16H17ClN6O/c17-12-4-2-1-3-11(12)9-23-16-13(21-22-23)15(18-7-8-24)19-14(20-16)10-5-6-10/h1-4,10,24H,5-9H2,(H,18,19,20)
InChIKeyOMINQJFLCUSJRS-UHFFFAOYSA-N
XLogP2.20
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethanol?
The IUPAC name of 2-[[3-[(2-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethanol (CID 655125) is 2-[[3-[(2-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethanol.
What is the SMILES notation for 2-[[3-[(2-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethanol?
The canonical SMILES for 2-[[3-[(2-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethanol is OCCNc1nc(C2CC2)nc2c1nnn2Cc1ccccc1Cl.
What is the InChIKey of 2-[[3-[(2-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethanol?
The InChIKey is OMINQJFLCUSJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c17-12-4-2-1-3-11(12)9-23-16-13(21-22-23)15(18-7-8-24)19-14(20-16)10-5-6-10/h1-4,10,24H,5-9H2,(H,18,19,20).
What are the key properties of 2-[[3-[(2-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethanol?
2-[[3-[(2-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethanol has a molecular weight of 344.81 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethanol is sourced from PubChem (CID 655125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).