2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoic acid

C12H19N3O2S — CID 83038460

IUPAC2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoic acid
SMILESCCCC(Sc1nnc2n1CCCCC2)C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-2-6-9(11(16)17)18-12-14-13-10-7-4-3-5-8-15(10)12/h9H,2-8H2,1H3,(H,16,17)
InChIKeyJKTQJOAGGAROOI-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.35
Rot. Bonds5

About 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoic acid

2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoic acid (PubChem CID 83038460) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoic acid
PubChem CID83038460
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoic acid
SMILESCCCC(Sc1nnc2n1CCCCC2)C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-2-6-9(11(16)17)18-12-14-13-10-7-4-3-5-8-15(10)12/h9H,2-8H2,1H3,(H,16,17)
InChIKeyJKTQJOAGGAROOI-UHFFFAOYSA-N
XLogP2.35
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoic acid with MolForge

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Related Compounds

3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoic acid
CID 18072775
ethyl 2-fluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetate
CID 79356866
N-[(2R)-pentan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876952
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetic acid
CID 16781444
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentan-3-amine
CID 64648142
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-2-ol
CID 60878046
(2R)-N-(ethylcarbamoyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877557
(2S)-N-(methylcarbamoyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7877107
(2R)-N-benzyl-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7877052
N-(3-methylbutyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876908
1-(4-chlorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-1-one
CID 42984359
2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propyl]propan-1-amine
CID 62576893

Frequently Asked Questions

What is the IUPAC name of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoic acid?
The IUPAC name of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoic acid (CID 83038460) is 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoic acid.
What is the SMILES notation for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoic acid?
The canonical SMILES for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoic acid is CCCC(Sc1nnc2n1CCCCC2)C(=O)O.
What is the InChIKey of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoic acid?
The InChIKey is JKTQJOAGGAROOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-2-6-9(11(16)17)18-12-14-13-10-7-4-3-5-8-15(10)12/h9H,2-8H2,1H3,(H,16,17).
What are the key properties of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoic acid?
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoic acid is sourced from PubChem (CID 83038460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).