ethyl 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclobutane-1-carboxylate

C14H21N3O2 — CID 79471638

IUPACethyl 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc3n2CCCCC3)CCC1
InChIInChI=1S/C14H21N3O2/c1-2-19-13(18)14(8-6-9-14)12-16-15-11-7-4-3-5-10-17(11)12/h2-10H2,1H3
InChIKeyLFFSJROBBHKUOT-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.99
Rot. Bonds3

About ethyl 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclobutane-1-carboxylate

ethyl 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclobutane-1-carboxylate (PubChem CID 79471638) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclobutane-1-carboxylate
PubChem CID79471638
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Nameethyl 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc3n2CCCCC3)CCC1
InChIInChI=1S/C14H21N3O2/c1-2-19-13(18)14(8-6-9-14)12-16-15-11-7-4-3-5-10-17(11)12/h2-10H2,1H3
InChIKeyLFFSJROBBHKUOT-UHFFFAOYSA-N
XLogP1.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclobutane-1-carboxylate (CID 79471638) is ethyl 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclobutane-1-carboxylate is CCOC(=O)C1(c2nnc3n2CCCCC3)CCC1.
What is the InChIKey of ethyl 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclobutane-1-carboxylate?
The InChIKey is LFFSJROBBHKUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-2-19-13(18)14(8-6-9-14)12-16-15-11-7-4-3-5-10-17(11)12/h2-10H2,1H3.
What are the key properties of ethyl 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclobutane-1-carboxylate?
ethyl 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclobutane-1-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclobutane-1-carboxylate is sourced from PubChem (CID 79471638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).