4-[2-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]phenol

C20H20N6O — CID 6487575

IUPAC4-[2-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]phenol
SMILESCc1nc(NCCc2ccc(O)cc2)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C20H20N6O/c1-14-22-19(21-12-11-15-7-9-17(27)10-8-15)18-20(23-14)26(25-24-18)13-16-5-3-2-4-6-16/h2-10,27H,11-13H2,1H3,(H,21,22,23)
InChIKeyGPORCCCUVRQROX-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.94
Rot. Bonds6

About 4-[2-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]phenol

4-[2-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]phenol (PubChem CID 6487575) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is 4-[2-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]phenol
PubChem CID6487575
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name4-[2-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]phenol
SMILESCc1nc(NCCc2ccc(O)cc2)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C20H20N6O/c1-14-22-19(21-12-11-15-7-9-17(27)10-8-15)18-20(23-14)26(25-24-18)13-16-5-3-2-4-6-16/h2-10,27H,11-13H2,1H3,(H,21,22,23)
InChIKeyGPORCCCUVRQROX-UHFFFAOYSA-N
XLogP2.94
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]phenol?
The IUPAC name of 4-[2-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]phenol (CID 6487575) is 4-[2-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]phenol?
The canonical SMILES for 4-[2-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]phenol is Cc1nc(NCCc2ccc(O)cc2)c2nnn(Cc3ccccc3)c2n1.
What is the InChIKey of 4-[2-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]phenol?
The InChIKey is GPORCCCUVRQROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O/c1-14-22-19(21-12-11-15-7-9-17(27)10-8-15)18-20(23-14)26(25-24-18)13-16-5-3-2-4-6-16/h2-10,27H,11-13H2,1H3,(H,21,22,23).
What are the key properties of 4-[2-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]phenol?
4-[2-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]phenol has a molecular weight of 360.42 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]phenol is sourced from PubChem (CID 6487575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).