1-[3-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]ethanol

C20H20N6O — CID 3231406

IUPAC1-[3-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]ethanol
SMILESCc1nc(Nc2cccc(C(C)O)c2)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C20H20N6O/c1-13(27)16-9-6-10-17(11-16)23-19-18-20(22-14(2)21-19)26(25-24-18)12-15-7-4-3-5-8-15/h3-11,13,27H,12H2,1-2H3,(H,21,22,23)
InChIKeyYMJBWHCRUBZGQF-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.37
Rot. Bonds5

About 1-[3-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]ethanol

1-[3-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]ethanol (PubChem CID 3231406) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-[3-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]ethanol
PubChem CID3231406
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name1-[3-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]ethanol
SMILESCc1nc(Nc2cccc(C(C)O)c2)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C20H20N6O/c1-13(27)16-9-6-10-17(11-16)23-19-18-20(22-14(2)21-19)26(25-24-18)12-15-7-4-3-5-8-15/h3-11,13,27H,12H2,1-2H3,(H,21,22,23)
InChIKeyYMJBWHCRUBZGQF-UHFFFAOYSA-N
XLogP3.37
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]ethanol?
The IUPAC name of 1-[3-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]ethanol (CID 3231406) is 1-[3-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]ethanol.
What is the SMILES notation for 1-[3-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]ethanol?
The canonical SMILES for 1-[3-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]ethanol is Cc1nc(Nc2cccc(C(C)O)c2)c2nnn(Cc3ccccc3)c2n1.
What is the InChIKey of 1-[3-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]ethanol?
The InChIKey is YMJBWHCRUBZGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O/c1-13(27)16-9-6-10-17(11-16)23-19-18-20(22-14(2)21-19)26(25-24-18)12-15-7-4-3-5-8-15/h3-11,13,27H,12H2,1-2H3,(H,21,22,23).
What are the key properties of 1-[3-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]ethanol?
1-[3-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]ethanol has a molecular weight of 360.42 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]ethanol is sourced from PubChem (CID 3231406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).