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

C14H17N3O3 — CID 136557127

IUPACmethyl 3-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
SMILESCOC(=O)C1CCc2nnc(-c3ccc(C)o3)n2CC1
InChIInChI=1S/C14H17N3O3/c1-9-3-5-11(20-9)13-16-15-12-6-4-10(14(18)19-2)7-8-17(12)13/h3,5,10H,4,6-8H2,1-2H3
InChIKeyNFBRUUNGWFTBKU-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.97
Rot. Bonds2

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

methyl 3-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate (PubChem CID 136557127) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 3-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
PubChem CID136557127
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Namemethyl 3-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
SMILESCOC(=O)C1CCc2nnc(-c3ccc(C)o3)n2CC1
InChIInChI=1S/C14H17N3O3/c1-9-3-5-11(20-9)13-16-15-12-6-4-10(14(18)19-2)7-8-17(12)13/h3,5,10H,4,6-8H2,1-2H3
InChIKeyNFBRUUNGWFTBKU-UHFFFAOYSA-N
XLogP1.97
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 1-chloro-3-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate
CID 117248379
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-[(furan-2-carbonylamino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
CID 136557143
methyl 3-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
CID 138031228
methyl 3-(1-methylindol-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 136556964
methyl (6S)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 125450352
methyl 3-(4-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 154780795
methyl 4-[methyl-(5-methylfuran-2-yl)amino]cyclohexane-1-carboxylate
CID 115149255
(4-chlorophenyl)-[8-methyl-3-(5-methylfuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 122587702
methyl 1-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 7870096
methyl 1-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoyl]piperidine-4-carboxylate
CID 51238602

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate?
The IUPAC name of methyl 3-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate (CID 136557127) is methyl 3-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate.
What is the SMILES notation for methyl 3-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate?
The canonical SMILES for methyl 3-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate is COC(=O)C1CCc2nnc(-c3ccc(C)o3)n2CC1.
What is the InChIKey of methyl 3-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate?
The InChIKey is NFBRUUNGWFTBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9-3-5-11(20-9)13-16-15-12-6-4-10(14(18)19-2)7-8-17(12)13/h3,5,10H,4,6-8H2,1-2H3.
What are the key properties of methyl 3-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate?
methyl 3-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate has a molecular weight of 275.31 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate is sourced from PubChem (CID 136557127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).