methyl 3-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate

C13H21N3O2 — CID 138031228

IUPACmethyl 3-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
SMILESCCCCc1nnc2n1CCC(C(=O)OC)CC2
InChIInChI=1S/C13H21N3O2/c1-3-4-5-11-14-15-12-7-6-10(13(17)18-2)8-9-16(11)12/h10H,3-9H2,1-2H3
InChIKeyCWTXXSHCWRXSIM-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.75
Rot. Bonds4

About methyl 3-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate

methyl 3-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate (PubChem CID 138031228) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 3-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
PubChem CID138031228
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Namemethyl 3-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
SMILESCCCCc1nnc2n1CCC(C(=O)OC)CC2
InChIInChI=1S/C13H21N3O2/c1-3-4-5-11-14-15-12-7-6-10(13(17)18-2)8-9-16(11)12/h10H,3-9H2,1-2H3
InChIKeyCWTXXSHCWRXSIM-UHFFFAOYSA-N
XLogP1.75
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate with MolForge

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Related Compounds

methyl 3-[(furan-2-carbonylamino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
CID 136557143
methyl 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 113229250
methyl (6R)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 125449866
methyl 3-(5-methylthiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
CID 136557138
methyl 3-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
CID 136557127
methyl 1-heptanoylpiperidine-4-carboxylate
CID 43423316
methyl (6S)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 125450352
methyl 3-(thiophen-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 136557037
methyl 1-propanoylpiperidine-4-carboxylate
CID 4777957
methyl 3-[(3,4-dimethylphenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
CID 136557150
methyl 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 136557057
methyl 1-(2-butoxyethyl)piperidine-4-carboxylate
CID 61067326

Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate?
The IUPAC name of methyl 3-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate (CID 138031228) is methyl 3-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate.
What is the SMILES notation for methyl 3-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate?
The canonical SMILES for methyl 3-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate is CCCCc1nnc2n1CCC(C(=O)OC)CC2.
What is the InChIKey of methyl 3-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate?
The InChIKey is CWTXXSHCWRXSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-3-4-5-11-14-15-12-7-6-10(13(17)18-2)8-9-16(11)12/h10H,3-9H2,1-2H3.
What are the key properties of methyl 3-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate?
methyl 3-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate is sourced from PubChem (CID 138031228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).