3-benzyl-5-methyl-N-prop-2-ynyltriazolo[4,5-d]pyrimidin-7-amine

C15H14N6 — CID 43817718

IUPAC3-benzyl-5-methyl-N-prop-2-ynyltriazolo[4,5-d]pyrimidin-7-amine
SMILESC#CCNc1nc(C)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C15H14N6/c1-3-9-16-14-13-15(18-11(2)17-14)21(20-19-13)10-12-7-5-4-6-8-12/h1,4-8H,9-10H2,2H3,(H,16,17,18)
InChIKeyUYJZXTYICJMKBC-UHFFFAOYSA-N
MW278.32 g/mol
LogP1.62
Rot. Bonds4

About 3-benzyl-5-methyl-N-prop-2-ynyltriazolo[4,5-d]pyrimidin-7-amine

3-benzyl-5-methyl-N-prop-2-ynyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 43817718) has the molecular formula C15H14N6 and a molecular weight of 278.32 g/mol. Its IUPAC name is 3-benzyl-5-methyl-N-prop-2-ynyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-benzyl-5-methyl-N-prop-2-ynyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID43817718
Molecular FormulaC15H14N6
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Name3-benzyl-5-methyl-N-prop-2-ynyltriazolo[4,5-d]pyrimidin-7-amine
SMILESC#CCNc1nc(C)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C15H14N6/c1-3-9-16-14-13-15(18-11(2)17-14)21(20-19-13)10-12-7-5-4-6-8-12/h1,4-8H,9-10H2,2H3,(H,16,17,18)
InChIKeyUYJZXTYICJMKBC-UHFFFAOYSA-N
XLogP1.62
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methyl-N-prop-2-ynyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-benzyl-5-methyl-N-prop-2-ynyltriazolo[4,5-d]pyrimidin-7-amine (CID 43817718) is 3-benzyl-5-methyl-N-prop-2-ynyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-benzyl-5-methyl-N-prop-2-ynyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-benzyl-5-methyl-N-prop-2-ynyltriazolo[4,5-d]pyrimidin-7-amine is C#CCNc1nc(C)nc2c1nnn2Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-methyl-N-prop-2-ynyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is UYJZXTYICJMKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6/c1-3-9-16-14-13-15(18-11(2)17-14)21(20-19-13)10-12-7-5-4-6-8-12/h1,4-8H,9-10H2,2H3,(H,16,17,18).
What are the key properties of 3-benzyl-5-methyl-N-prop-2-ynyltriazolo[4,5-d]pyrimidin-7-amine?
3-benzyl-5-methyl-N-prop-2-ynyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 278.32 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methyl-N-prop-2-ynyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 43817718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).