12-methyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1(15),2,4,6,8,10-hexaene

C13H13N3 — CID 57306056

IUPAC12-methyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1(15),2,4,6,8,10-hexaene
SMILESCN1C=C/N=c2/cccc3c2=C(C=N3)CC1
InChIInChI=1S/C13H13N3/c1-16-7-5-10-9-15-12-4-2-3-11(13(10)12)14-6-8-16/h2-4,6,8-9H,5,7H2,1H3/b8-6?,14-11-
InChIKeyNRAZNBXGSCVMJR-UKEKHJEZSA-N
MW211.27 g/mol
LogP0.98
Rot. Bonds

About 12-methyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1(15),2,4,6,8,10-hexaene

12-methyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1(15),2,4,6,8,10-hexaene (PubChem CID 57306056) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 12-methyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1(15),2,4,6,8,10-hexaene.

Molecular Properties

Compound Name12-methyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1(15),2,4,6,8,10-hexaene
PubChem CID57306056
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name12-methyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1(15),2,4,6,8,10-hexaene
SMILESCN1C=C/N=c2/cccc3c2=C(C=N3)CC1
InChIInChI=1S/C13H13N3/c1-16-7-5-10-9-15-12-4-2-3-11(13(10)12)14-6-8-16/h2-4,6,8-9H,5,7H2,1H3/b8-6?,14-11-
InChIKeyNRAZNBXGSCVMJR-UKEKHJEZSA-N
XLogP0.98
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-methyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1(15),2,4,6,8,10-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1(15),2,4,6,8,10-hexaene?
The IUPAC name of 12-methyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1(15),2,4,6,8,10-hexaene (CID 57306056) is 12-methyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1(15),2,4,6,8,10-hexaene.
What is the SMILES notation for 12-methyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1(15),2,4,6,8,10-hexaene?
The canonical SMILES for 12-methyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1(15),2,4,6,8,10-hexaene is CN1C=C/N=c2/cccc3c2=C(C=N3)CC1.
What is the InChIKey of 12-methyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1(15),2,4,6,8,10-hexaene?
The InChIKey is NRAZNBXGSCVMJR-UKEKHJEZSA-N. The full InChI is InChI=1S/C13H13N3/c1-16-7-5-10-9-15-12-4-2-3-11(13(10)12)14-6-8-16/h2-4,6,8-9H,5,7H2,1H3/b8-6?,14-11-.
What are the key properties of 12-methyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1(15),2,4,6,8,10-hexaene?
12-methyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1(15),2,4,6,8,10-hexaene has a molecular weight of 211.27 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1(15),2,4,6,8,10-hexaene is sourced from PubChem (CID 57306056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).