3-benzyl-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine

C16H20N6 — CID 3224357

IUPAC3-benzyl-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCC(C)CCNc1ncnc2c1nnn2Cc1ccccc1
InChIInChI=1S/C16H20N6/c1-12(2)8-9-17-15-14-16(19-11-18-15)22(21-20-14)10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,17,18,19)
InChIKeyZCCZHLJGHWFNPY-UHFFFAOYSA-N
MW296.38 g/mol
LogP2.73
Rot. Bonds6

About 3-benzyl-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine

3-benzyl-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 3224357) has the molecular formula C16H20N6 and a molecular weight of 296.38 g/mol. Its IUPAC name is 3-benzyl-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-benzyl-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID3224357
Molecular FormulaC16H20N6
Molecular Weight296.38 g/mol
Exact Mass296.17
IUPAC Name3-benzyl-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCC(C)CCNc1ncnc2c1nnn2Cc1ccccc1
InChIInChI=1S/C16H20N6/c1-12(2)8-9-17-15-14-16(19-11-18-15)22(21-20-14)10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,17,18,19)
InChIKeyZCCZHLJGHWFNPY-UHFFFAOYSA-N
XLogP2.73
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-benzyl-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine (CID 3224357) is 3-benzyl-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-benzyl-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-benzyl-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine is CC(C)CCNc1ncnc2c1nnn2Cc1ccccc1.
What is the InChIKey of 3-benzyl-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is ZCCZHLJGHWFNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6/c1-12(2)8-9-17-15-14-16(19-11-18-15)22(21-20-14)10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,17,18,19).
What are the key properties of 3-benzyl-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine?
3-benzyl-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 296.38 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 3224357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).