4-cyclobutyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene

C12H19N5 — CID 136840547

IUPAC4-cyclobutyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESC1CC(c2nc3n(n2)C2CCNCC2CN3)C1
InChIInChI=1S/C12H19N5/c1-2-8(3-1)11-15-12-14-7-9-6-13-5-4-10(9)17(12)16-11/h8-10,13H,1-7H2,(H,14,15,16)
InChIKeyQNQKKEIHUDJDSS-UHFFFAOYSA-N
MW233.32 g/mol
LogP1.12
Rot. Bonds1

About 4-cyclobutyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene

4-cyclobutyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 136840547) has the molecular formula C12H19N5 and a molecular weight of 233.32 g/mol. Its IUPAC name is 4-cyclobutyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene.

Molecular Properties

Compound Name4-cyclobutyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID136840547
Molecular FormulaC12H19N5
Molecular Weight233.32 g/mol
Exact Mass233.16
IUPAC Name4-cyclobutyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESC1CC(c2nc3n(n2)C2CCNCC2CN3)C1
InChIInChI=1S/C12H19N5/c1-2-8(3-1)11-15-12-14-7-9-6-13-5-4-10(9)17(12)16-11/h8-10,13H,1-7H2,(H,14,15,16)
InChIKeyQNQKKEIHUDJDSS-UHFFFAOYSA-N
XLogP1.12
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 136840128
2-cyclobutyl-7-(oxolan-3-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136840545
2-cyclobutyl-7-ethyl-6-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136840541
7-piperidin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 136840288
2-cyclobutyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136840532
14-methyl-1,5,9,15,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-10,12,14,16-tetraene
CID 137012230
4-tert-butyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 136839393
2-cyclobutyl-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136840548
4-(1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-11-yl)phenol
CID 136839574
4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxamide
CID 136839195
2-pyridin-4-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline
CID 136840218
4-(2-methylpropyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 136838955

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The IUPAC name of 4-cyclobutyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 136840547) is 4-cyclobutyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene.
What is the SMILES notation for 4-cyclobutyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The canonical SMILES for 4-cyclobutyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene is C1CC(c2nc3n(n2)C2CCNCC2CN3)C1.
What is the InChIKey of 4-cyclobutyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is QNQKKEIHUDJDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5/c1-2-8(3-1)11-15-12-14-7-9-6-13-5-4-10(9)17(12)16-11/h8-10,13H,1-7H2,(H,14,15,16).
What are the key properties of 4-cyclobutyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene?
4-cyclobutyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 233.32 g/mol, XLogP of 1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 136840547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).