6-butyl-1-methyl-2,3,7-triazabicyclo[4.1.1]octa-2,4-diene

C10H17N3 — CID 134550897

IUPAC6-butyl-1-methyl-2,3,7-triazabicyclo[4.1.1]octa-2,4-diene
SMILESCCCCC12C=CN=NC(C)(C1)N2
InChIInChI=1S/C10H17N3/c1-3-4-5-10-6-7-11-13-9(2,8-10)12-10/h6-7,12H,3-5,8H2,1-2H3
InChIKeyDTGCBHPRVITZMB-UHFFFAOYSA-N
MW179.27 g/mol
LogP2.60
Rot. Bonds3

About 6-butyl-1-methyl-2,3,7-triazabicyclo[4.1.1]octa-2,4-diene

6-butyl-1-methyl-2,3,7-triazabicyclo[4.1.1]octa-2,4-diene (PubChem CID 134550897) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 6-butyl-1-methyl-2,3,7-triazabicyclo[4.1.1]octa-2,4-diene.

Molecular Properties

Compound Name6-butyl-1-methyl-2,3,7-triazabicyclo[4.1.1]octa-2,4-diene
PubChem CID134550897
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name6-butyl-1-methyl-2,3,7-triazabicyclo[4.1.1]octa-2,4-diene
SMILESCCCCC12C=CN=NC(C)(C1)N2
InChIInChI=1S/C10H17N3/c1-3-4-5-10-6-7-11-13-9(2,8-10)12-10/h6-7,12H,3-5,8H2,1-2H3
InChIKeyDTGCBHPRVITZMB-UHFFFAOYSA-N
XLogP2.60
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-1-methyl-2,3,7-triazabicyclo[4.1.1]octa-2,4-diene?
The IUPAC name of 6-butyl-1-methyl-2,3,7-triazabicyclo[4.1.1]octa-2,4-diene (CID 134550897) is 6-butyl-1-methyl-2,3,7-triazabicyclo[4.1.1]octa-2,4-diene.
What is the SMILES notation for 6-butyl-1-methyl-2,3,7-triazabicyclo[4.1.1]octa-2,4-diene?
The canonical SMILES for 6-butyl-1-methyl-2,3,7-triazabicyclo[4.1.1]octa-2,4-diene is CCCCC12C=CN=NC(C)(C1)N2.
What is the InChIKey of 6-butyl-1-methyl-2,3,7-triazabicyclo[4.1.1]octa-2,4-diene?
The InChIKey is DTGCBHPRVITZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3/c1-3-4-5-10-6-7-11-13-9(2,8-10)12-10/h6-7,12H,3-5,8H2,1-2H3.
What are the key properties of 6-butyl-1-methyl-2,3,7-triazabicyclo[4.1.1]octa-2,4-diene?
6-butyl-1-methyl-2,3,7-triazabicyclo[4.1.1]octa-2,4-diene has a molecular weight of 179.27 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-1-methyl-2,3,7-triazabicyclo[4.1.1]octa-2,4-diene is sourced from PubChem (CID 134550897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).