2-[4-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]ethanol

C18H16N6O — CID 11588006

IUPAC2-[4-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]ethanol
SMILESOCCc1ccc(-n2nnc3cnc(Nc4ccccc4)nc32)cc1
InChIInChI=1S/C18H16N6O/c25-11-10-13-6-8-15(9-7-13)24-17-16(22-23-24)12-19-18(21-17)20-14-4-2-1-3-5-14/h1-9,12,25H,10-11H2,(H,19,20,21)
InChIKeyZSVYYZURSRVGQQ-UHFFFAOYSA-N
MW332.37 g/mol
LogP2.49
Rot. Bonds5

About 2-[4-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]ethanol

2-[4-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]ethanol (PubChem CID 11588006) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 2-[4-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]ethanol.

Molecular Properties

Compound Name2-[4-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]ethanol
PubChem CID11588006
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name2-[4-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]ethanol
SMILESOCCc1ccc(-n2nnc3cnc(Nc4ccccc4)nc32)cc1
InChIInChI=1S/C18H16N6O/c25-11-10-13-6-8-15(9-7-13)24-17-16(22-23-24)12-19-18(21-17)20-14-4-2-1-3-5-14/h1-9,12,25H,10-11H2,(H,19,20,21)
InChIKeyZSVYYZURSRVGQQ-UHFFFAOYSA-N
XLogP2.49
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]ethanol?
The IUPAC name of 2-[4-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]ethanol (CID 11588006) is 2-[4-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]ethanol.
What is the SMILES notation for 2-[4-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]ethanol?
The canonical SMILES for 2-[4-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]ethanol is OCCc1ccc(-n2nnc3cnc(Nc4ccccc4)nc32)cc1.
What is the InChIKey of 2-[4-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]ethanol?
The InChIKey is ZSVYYZURSRVGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c25-11-10-13-6-8-15(9-7-13)24-17-16(22-23-24)12-19-18(21-17)20-14-4-2-1-3-5-14/h1-9,12,25H,10-11H2,(H,19,20,21).
What are the key properties of 2-[4-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]ethanol?
2-[4-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]ethanol has a molecular weight of 332.37 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]ethanol is sourced from PubChem (CID 11588006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).