ethane;3,7,7-trimethylcyclohepta[e][1,2,4]triazine

C13H19N3 — CID 154673291

IUPACethane;3,7,7-trimethylcyclohepta[e][1,2,4]triazine
SMILESCC.Cc1nnc2c(n1)C=CC(C)(C)C=C2
InChIInChI=1S/C11H13N3.C2H6/c1-8-12-9-4-6-11(2,3)7-5-10(9)14-13-8;1-2/h4-7H,1-3H3;1-2H3
InChIKeyBHMFRAPKBGRHBQ-UHFFFAOYSA-N
MW217.32 g/mol
LogP3.27
Rot. Bonds

About ethane;3,7,7-trimethylcyclohepta[e][1,2,4]triazine

ethane;3,7,7-trimethylcyclohepta[e][1,2,4]triazine (PubChem CID 154673291) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is ethane;3,7,7-trimethylcyclohepta[e][1,2,4]triazine.

Molecular Properties

Compound Nameethane;3,7,7-trimethylcyclohepta[e][1,2,4]triazine
PubChem CID154673291
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Nameethane;3,7,7-trimethylcyclohepta[e][1,2,4]triazine
SMILESCC.Cc1nnc2c(n1)C=CC(C)(C)C=C2
InChIInChI=1S/C11H13N3.C2H6/c1-8-12-9-4-6-11(2,3)7-5-10(9)14-13-8;1-2/h4-7H,1-3H3;1-2H3
InChIKeyBHMFRAPKBGRHBQ-UHFFFAOYSA-N
XLogP3.27
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;3,7,7-trimethylcyclohepta[e][1,2,4]triazine?
The IUPAC name of ethane;3,7,7-trimethylcyclohepta[e][1,2,4]triazine (CID 154673291) is ethane;3,7,7-trimethylcyclohepta[e][1,2,4]triazine.
What is the SMILES notation for ethane;3,7,7-trimethylcyclohepta[e][1,2,4]triazine?
The canonical SMILES for ethane;3,7,7-trimethylcyclohepta[e][1,2,4]triazine is CC.Cc1nnc2c(n1)C=CC(C)(C)C=C2.
What is the InChIKey of ethane;3,7,7-trimethylcyclohepta[e][1,2,4]triazine?
The InChIKey is BHMFRAPKBGRHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3.C2H6/c1-8-12-9-4-6-11(2,3)7-5-10(9)14-13-8;1-2/h4-7H,1-3H3;1-2H3.
What are the key properties of ethane;3,7,7-trimethylcyclohepta[e][1,2,4]triazine?
ethane;3,7,7-trimethylcyclohepta[e][1,2,4]triazine has a molecular weight of 217.32 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,7,7-trimethylcyclohepta[e][1,2,4]triazine is sourced from PubChem (CID 154673291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).