ethyl (7S)-3,3,7-trimethyl-2H-cyclohepta[e][1,2,4]triazine-7-carboxylate

C14H19N3O2 — CID 71103098

IUPACethyl (7S)-3,3,7-trimethyl-2H-cyclohepta[e][1,2,4]triazine-7-carboxylate
SMILESCCOC(=O)[C@]1(C)C=CC2=NNC(C)(C)N=C2C=C1
InChIInChI=1S/C14H19N3O2/c1-5-19-12(18)14(4)8-6-10-11(7-9-14)16-17-13(2,3)15-10/h6-9,17H,5H2,1-4H3/t14-/m0/s1
InChIKeySEMRBDZEGXIZTP-AWEZNQCLSA-N
MW261.32 g/mol
LogP1.82
Rot. Bonds2

About ethyl (7S)-3,3,7-trimethyl-2H-cyclohepta[e][1,2,4]triazine-7-carboxylate

ethyl (7S)-3,3,7-trimethyl-2H-cyclohepta[e][1,2,4]triazine-7-carboxylate (PubChem CID 71103098) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is ethyl (7S)-3,3,7-trimethyl-2H-cyclohepta[e][1,2,4]triazine-7-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-3,3,7-trimethyl-2H-cyclohepta[e][1,2,4]triazine-7-carboxylate
PubChem CID71103098
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Nameethyl (7S)-3,3,7-trimethyl-2H-cyclohepta[e][1,2,4]triazine-7-carboxylate
SMILESCCOC(=O)[C@]1(C)C=CC2=NNC(C)(C)N=C2C=C1
InChIInChI=1S/C14H19N3O2/c1-5-19-12(18)14(4)8-6-10-11(7-9-14)16-17-13(2,3)15-10/h6-9,17H,5H2,1-4H3/t14-/m0/s1
InChIKeySEMRBDZEGXIZTP-AWEZNQCLSA-N
XLogP1.82
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 5-methyl-2H-1,2-oxazole-5-carboxylate
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ethyl 2-methyl-1H-pyridine-2-carboxylate
CID 21219562
ethyl 2,4-dimethyl-5-oxo-1,3-oxazole-4-carboxylate
CID 154091027
diethyl 1,2,3,4,6,7,8,9-octahydrophenazine-4a,9a-dicarboxylate
CID 11439046
diethyl (5R)-4,4-bis(2,4-dichlorophenyl)-5-methyl-1H-pyrazole-3,5-dicarboxylate
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diethyl cyclobut-2-ene-1,1-dicarboxylate
CID 141086689

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-3,3,7-trimethyl-2H-cyclohepta[e][1,2,4]triazine-7-carboxylate?
The IUPAC name of ethyl (7S)-3,3,7-trimethyl-2H-cyclohepta[e][1,2,4]triazine-7-carboxylate (CID 71103098) is ethyl (7S)-3,3,7-trimethyl-2H-cyclohepta[e][1,2,4]triazine-7-carboxylate.
What is the SMILES notation for ethyl (7S)-3,3,7-trimethyl-2H-cyclohepta[e][1,2,4]triazine-7-carboxylate?
The canonical SMILES for ethyl (7S)-3,3,7-trimethyl-2H-cyclohepta[e][1,2,4]triazine-7-carboxylate is CCOC(=O)[C@]1(C)C=CC2=NNC(C)(C)N=C2C=C1.
What is the InChIKey of ethyl (7S)-3,3,7-trimethyl-2H-cyclohepta[e][1,2,4]triazine-7-carboxylate?
The InChIKey is SEMRBDZEGXIZTP-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-5-19-12(18)14(4)8-6-10-11(7-9-14)16-17-13(2,3)15-10/h6-9,17H,5H2,1-4H3/t14-/m0/s1.
What are the key properties of ethyl (7S)-3,3,7-trimethyl-2H-cyclohepta[e][1,2,4]triazine-7-carboxylate?
ethyl (7S)-3,3,7-trimethyl-2H-cyclohepta[e][1,2,4]triazine-7-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-3,3,7-trimethyl-2H-cyclohepta[e][1,2,4]triazine-7-carboxylate is sourced from PubChem (CID 71103098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).