3-(5-ethyl-4-methylthiophen-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

C15H21N3S — CID 17399137

IUPAC3-(5-ethyl-4-methylthiophen-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCCc1sc(-c2nnc3n2CCCCCC3)cc1C
InChIInChI=1S/C15H21N3S/c1-3-12-11(2)10-13(19-12)15-17-16-14-8-6-4-5-7-9-18(14)15/h10H,3-9H2,1-2H3
InChIKeyMZGCKRNKKQOXPJ-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.99
Rot. Bonds2

About 3-(5-ethyl-4-methylthiophen-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

3-(5-ethyl-4-methylthiophen-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 17399137) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 3-(5-ethyl-4-methylthiophen-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-(5-ethyl-4-methylthiophen-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID17399137
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name3-(5-ethyl-4-methylthiophen-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCCc1sc(-c2nnc3n2CCCCCC3)cc1C
InChIInChI=1S/C15H21N3S/c1-3-12-11(2)10-13(19-12)15-17-16-14-8-6-4-5-7-9-18(14)15/h10H,3-9H2,1-2H3
InChIKeyMZGCKRNKKQOXPJ-UHFFFAOYSA-N
XLogP3.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(5-ethyl-4-methylthiophen-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine with MolForge

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Related Compounds

3-[5-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2341870
4-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
CID 63652461
3-(1-ethyl-3-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 138379423
4,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-2-amine
CID 43142823
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286
3-(3-ethoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 140603836
3-(2-fluoro-5-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 118330647
2,5-dimethyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-3-carboxamide
CID 55382964
N-[(1-ethyltriazol-4-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
CID 136568833
4-ethyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiadiazole-5-carboxamide
CID 9206575
3-(1-methylpyrrol-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 139021513
ethane;3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 143209062

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-4-methylthiophen-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-(5-ethyl-4-methylthiophen-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 17399137) is 3-(5-ethyl-4-methylthiophen-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-(5-ethyl-4-methylthiophen-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-(5-ethyl-4-methylthiophen-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is CCc1sc(-c2nnc3n2CCCCCC3)cc1C.
What is the InChIKey of 3-(5-ethyl-4-methylthiophen-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is MZGCKRNKKQOXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-3-12-11(2)10-13(19-12)15-17-16-14-8-6-4-5-7-9-18(14)15/h10H,3-9H2,1-2H3.
What are the key properties of 3-(5-ethyl-4-methylthiophen-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-(5-ethyl-4-methylthiophen-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 275.42 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-4-methylthiophen-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 17399137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).