8-propyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine

C12H16N4 — CID 664932

IUPAC8-propyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine
SMILESCCCc1nc2n[nH]c(N)c2c2c1CCC2
InChIInChI=1S/C12H16N4/c1-2-4-9-7-5-3-6-8(7)10-11(13)15-16-12(10)14-9/h2-6H2,1H3,(H3,13,14,15,16)
InChIKeyYWIMPGSKZAOEPV-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.98
Rot. Bonds2

About 8-propyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine

8-propyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine (PubChem CID 664932) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 8-propyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine.

Molecular Properties

Compound Name8-propyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine
PubChem CID664932
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name8-propyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine
SMILESCCCc1nc2n[nH]c(N)c2c2c1CCC2
InChIInChI=1S/C12H16N4/c1-2-4-9-7-5-3-6-8(7)10-11(13)15-16-12(10)14-9/h2-6H2,1H3,(H3,13,14,15,16)
InChIKeyYWIMPGSKZAOEPV-UHFFFAOYSA-N
XLogP1.98
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-propyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine?
The IUPAC name of 8-propyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine (CID 664932) is 8-propyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine.
What is the SMILES notation for 8-propyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine?
The canonical SMILES for 8-propyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine is CCCc1nc2n[nH]c(N)c2c2c1CCC2.
What is the InChIKey of 8-propyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine?
The InChIKey is YWIMPGSKZAOEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-2-4-9-7-5-3-6-8(7)10-11(13)15-16-12(10)14-9/h2-6H2,1H3,(H3,13,14,15,16).
What are the key properties of 8-propyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine?
8-propyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine has a molecular weight of 216.29 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine is sourced from PubChem (CID 664932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).