2-butan-2-yl-1,8,9-triazatricyclo[5.3.0.02,4]deca-5,7,9-triene

C11H15N3 — CID 143724385

IUPAC2-butan-2-yl-1,8,9-triazatricyclo[5.3.0.02,4]deca-5,7,9-triene
SMILESCCC(C)C12CC1C=Cc1nncn12
InChIInChI=1S/C11H15N3/c1-3-8(2)11-6-9(11)4-5-10-13-12-7-14(10)11/h4-5,7-9H,3,6H2,1-2H3
InChIKeyLDEISUJRZSWOEB-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.07
Rot. Bonds2

About 2-butan-2-yl-1,8,9-triazatricyclo[5.3.0.02,4]deca-5,7,9-triene

2-butan-2-yl-1,8,9-triazatricyclo[5.3.0.02,4]deca-5,7,9-triene (PubChem CID 143724385) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-butan-2-yl-1,8,9-triazatricyclo[5.3.0.02,4]deca-5,7,9-triene.

Molecular Properties

Compound Name2-butan-2-yl-1,8,9-triazatricyclo[5.3.0.02,4]deca-5,7,9-triene
PubChem CID143724385
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name2-butan-2-yl-1,8,9-triazatricyclo[5.3.0.02,4]deca-5,7,9-triene
SMILESCCC(C)C12CC1C=Cc1nncn12
InChIInChI=1S/C11H15N3/c1-3-8(2)11-6-9(11)4-5-10-13-12-7-14(10)11/h4-5,7-9H,3,6H2,1-2H3
InChIKeyLDEISUJRZSWOEB-UHFFFAOYSA-N
XLogP2.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-Bicyclo[4.1.0]hept-4-enylmethyl)-5-methyl-1,2,4-triazole
CID 163996097

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-1,8,9-triazatricyclo[5.3.0.02,4]deca-5,7,9-triene?
The IUPAC name of 2-butan-2-yl-1,8,9-triazatricyclo[5.3.0.02,4]deca-5,7,9-triene (CID 143724385) is 2-butan-2-yl-1,8,9-triazatricyclo[5.3.0.02,4]deca-5,7,9-triene.
What is the SMILES notation for 2-butan-2-yl-1,8,9-triazatricyclo[5.3.0.02,4]deca-5,7,9-triene?
The canonical SMILES for 2-butan-2-yl-1,8,9-triazatricyclo[5.3.0.02,4]deca-5,7,9-triene is CCC(C)C12CC1C=Cc1nncn12.
What is the InChIKey of 2-butan-2-yl-1,8,9-triazatricyclo[5.3.0.02,4]deca-5,7,9-triene?
The InChIKey is LDEISUJRZSWOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3/c1-3-8(2)11-6-9(11)4-5-10-13-12-7-14(10)11/h4-5,7-9H,3,6H2,1-2H3.
What are the key properties of 2-butan-2-yl-1,8,9-triazatricyclo[5.3.0.02,4]deca-5,7,9-triene?
2-butan-2-yl-1,8,9-triazatricyclo[5.3.0.02,4]deca-5,7,9-triene has a molecular weight of 189.26 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1,8,9-triazatricyclo[5.3.0.02,4]deca-5,7,9-triene is sourced from PubChem (CID 143724385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).