6-pentan-3-yl-2,6,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaene

C14H17N3 — CID 123765816

IUPAC6-pentan-3-yl-2,6,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaene
SMILESCCC(CC)N1C=c2ccnc3c2=C(C=N3)C1
InChIInChI=1S/C14H17N3/c1-3-12(4-2)17-8-10-5-6-15-14-13(10)11(9-17)7-16-14/h5-8,12H,3-4,9H2,1-2H3
InChIKeyBECASHFFFKEBCG-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.19
Rot. Bonds3

About 6-pentan-3-yl-2,6,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaene

6-pentan-3-yl-2,6,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaene (PubChem CID 123765816) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 6-pentan-3-yl-2,6,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaene.

Molecular Properties

Compound Name6-pentan-3-yl-2,6,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaene
PubChem CID123765816
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name6-pentan-3-yl-2,6,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaene
SMILESCCC(CC)N1C=c2ccnc3c2=C(C=N3)C1
InChIInChI=1S/C14H17N3/c1-3-12(4-2)17-8-10-5-6-15-14-13(10)11(9-17)7-16-14/h5-8,12H,3-4,9H2,1-2H3
InChIKeyBECASHFFFKEBCG-UHFFFAOYSA-N
XLogP1.19
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Cyclobutyl-6-ethyl-5,6-dihydropyrrolo[2,3-b]pyridine
CID 90790268
1,7-dimethyl-6,7-dihydro-5H-pyrrolo[2,3-b]azepine;ethane
CID 141789634
1-methyl-3-[(5Z,7Z)-3-methyl-9-methylidene-4H-1,3-diazonin-2-yl]-8aH-quinoline
CID 146359404
1,7-dimethyl-6,7-dihydro-5H-pyrrolo[2,3-b]azepine
CID 141789635

Frequently Asked Questions

What is the IUPAC name of 6-pentan-3-yl-2,6,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaene?
The IUPAC name of 6-pentan-3-yl-2,6,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaene (CID 123765816) is 6-pentan-3-yl-2,6,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaene.
What is the SMILES notation for 6-pentan-3-yl-2,6,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaene?
The canonical SMILES for 6-pentan-3-yl-2,6,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaene is CCC(CC)N1C=c2ccnc3c2=C(C=N3)C1.
What is the InChIKey of 6-pentan-3-yl-2,6,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaene?
The InChIKey is BECASHFFFKEBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-3-12(4-2)17-8-10-5-6-15-14-13(10)11(9-17)7-16-14/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of 6-pentan-3-yl-2,6,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaene?
6-pentan-3-yl-2,6,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaene has a molecular weight of 227.31 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentan-3-yl-2,6,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaene is sourced from PubChem (CID 123765816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).