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

C14H16N6O — CID 3230765

IUPAC1-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol
SMILESCC(O)CNc1ncnc2c1nnn2Cc1ccccc1
InChIInChI=1S/C14H16N6O/c1-10(21)7-15-13-12-14(17-9-16-13)20(19-18-12)8-11-5-3-2-4-6-11/h2-6,9-10,21H,7-8H2,1H3,(H,15,16,17)
InChIKeyBVNXSEPHYCPFGW-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.06
Rot. Bonds5

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

1-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol (PubChem CID 3230765) has the molecular formula C14H16N6O and a molecular weight of 284.32 g/mol. Its IUPAC name is 1-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol
PubChem CID3230765
Molecular FormulaC14H16N6O
Molecular Weight284.32 g/mol
Exact Mass284.14
IUPAC Name1-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol
SMILESCC(O)CNc1ncnc2c1nnn2Cc1ccccc1
InChIInChI=1S/C14H16N6O/c1-10(21)7-15-13-12-14(17-9-16-13)20(19-18-12)8-11-5-3-2-4-6-11/h2-6,9-10,21H,7-8H2,1H3,(H,15,16,17)
InChIKeyBVNXSEPHYCPFGW-UHFFFAOYSA-N
XLogP1.06
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol?
The IUPAC name of 1-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol (CID 3230765) is 1-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol?
The canonical SMILES for 1-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol is CC(O)CNc1ncnc2c1nnn2Cc1ccccc1.
What is the InChIKey of 1-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol?
The InChIKey is BVNXSEPHYCPFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O/c1-10(21)7-15-13-12-14(17-9-16-13)20(19-18-12)8-11-5-3-2-4-6-11/h2-6,9-10,21H,7-8H2,1H3,(H,15,16,17).
What are the key properties of 1-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol?
1-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol has a molecular weight of 284.32 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol is sourced from PubChem (CID 3230765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).