1-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol

C20H20N6O — CID 11325863

IUPAC1-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol
SMILESCC(O)CNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C20H20N6O/c1-14(27)12-21-19-17-20(23-18(22-19)16-10-6-3-7-11-16)26(25-24-17)13-15-8-4-2-5-9-15/h2-11,14,27H,12-13H2,1H3,(H,21,22,23)
InChIKeyXWTIFODTRQWBGM-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.73
Rot. Bonds6

About 1-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol

1-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol (PubChem CID 11325863) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol
PubChem CID11325863
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name1-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol
SMILESCC(O)CNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C20H20N6O/c1-14(27)12-21-19-17-20(23-18(22-19)16-10-6-3-7-11-16)26(25-24-17)13-15-8-4-2-5-9-15/h2-11,14,27H,12-13H2,1H3,(H,21,22,23)
InChIKeyXWTIFODTRQWBGM-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol?
The IUPAC name of 1-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol (CID 11325863) is 1-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol?
The canonical SMILES for 1-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol is CC(O)CNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1.
What is the InChIKey of 1-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol?
The InChIKey is XWTIFODTRQWBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O/c1-14(27)12-21-19-17-20(23-18(22-19)16-10-6-3-7-11-16)26(25-24-17)13-15-8-4-2-5-9-15/h2-11,14,27H,12-13H2,1H3,(H,21,22,23).
What are the key properties of 1-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol?
1-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol has a molecular weight of 360.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol is sourced from PubChem (CID 11325863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).