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

C14H17N3O2S — CID 136557138

IUPACmethyl 3-(5-methylthiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
SMILESCOC(=O)C1CCc2nnc(-c3ccc(C)s3)n2CC1
InChIInChI=1S/C14H17N3O2S/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
InChIKeyPSHAEVQCTZYPMW-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.44
Rot. Bonds2

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

methyl 3-(5-methylthiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate (PubChem CID 136557138) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is methyl 3-(5-methylthiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-methylthiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
PubChem CID136557138
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Namemethyl 3-(5-methylthiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
SMILESCOC(=O)C1CCc2nnc(-c3ccc(C)s3)n2CC1
InChIInChI=1S/C14H17N3O2S/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
InChIKeyPSHAEVQCTZYPMW-UHFFFAOYSA-N
XLogP2.44
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-(5-methylthiophen-2-yl)-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-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
CID 136557127
methyl 1-chloro-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate
CID 117248388
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-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
CID 138031228
methyl 3-(4-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 154780795
3-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 117147932
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 (6S)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 125450352
methyl 1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylate
CID 64914175
methyl 3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-5-carboxylate
CID 117247616
methyl 3-(1-methylindol-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 136556964
methyl 1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate
CID 78968114

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-methylthiophen-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-methylthiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate (CID 136557138) is methyl 3-(5-methylthiophen-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-methylthiophen-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-methylthiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate is COC(=O)C1CCc2nnc(-c3ccc(C)s3)n2CC1.
What is the InChIKey of methyl 3-(5-methylthiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate?
The InChIKey is PSHAEVQCTZYPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/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-methylthiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate?
methyl 3-(5-methylthiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate has a molecular weight of 291.38 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-methylthiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate is sourced from PubChem (CID 136557138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).