3-benzyl-5-propan-2-yl-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine

C17H20N6 — CID 3231161

IUPAC3-benzyl-5-propan-2-yl-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine
SMILESC=CCNc1nc(C(C)C)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C17H20N6/c1-4-10-18-16-14-17(20-15(19-16)12(2)3)23(22-21-14)11-13-8-6-5-7-9-13/h4-9,12H,1,10-11H2,2-3H3,(H,18,19,20)
InChIKeyMXCRQNNRYDWTSY-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.99
Rot. Bonds6

About 3-benzyl-5-propan-2-yl-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine

3-benzyl-5-propan-2-yl-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 3231161) has the molecular formula C17H20N6 and a molecular weight of 308.39 g/mol. Its IUPAC name is 3-benzyl-5-propan-2-yl-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-benzyl-5-propan-2-yl-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID3231161
Molecular FormulaC17H20N6
Molecular Weight308.39 g/mol
Exact Mass308.17
IUPAC Name3-benzyl-5-propan-2-yl-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine
SMILESC=CCNc1nc(C(C)C)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C17H20N6/c1-4-10-18-16-14-17(20-15(19-16)12(2)3)23(22-21-14)11-13-8-6-5-7-9-13/h4-9,12H,1,10-11H2,2-3H3,(H,18,19,20)
InChIKeyMXCRQNNRYDWTSY-UHFFFAOYSA-N
XLogP2.99
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-propan-2-yl-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-benzyl-5-propan-2-yl-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine (CID 3231161) is 3-benzyl-5-propan-2-yl-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-benzyl-5-propan-2-yl-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-benzyl-5-propan-2-yl-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine is C=CCNc1nc(C(C)C)nc2c1nnn2Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-propan-2-yl-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is MXCRQNNRYDWTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6/c1-4-10-18-16-14-17(20-15(19-16)12(2)3)23(22-21-14)11-13-8-6-5-7-9-13/h4-9,12H,1,10-11H2,2-3H3,(H,18,19,20).
What are the key properties of 3-benzyl-5-propan-2-yl-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine?
3-benzyl-5-propan-2-yl-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 308.39 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-propan-2-yl-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 3231161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).