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

C12H19N3O2S — CID 18072775

IUPAC3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoic acid
SMILESCC(C)C(Sc1nnc2n1CCCCC2)C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-8(2)10(11(16)17)18-12-14-13-9-6-4-3-5-7-15(9)12/h8,10H,3-7H2,1-2H3,(H,16,17)
InChIKeyLOPZSIJZWIWKLC-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.21
Rot. Bonds4

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

3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoic acid (PubChem CID 18072775) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoic acid
PubChem CID18072775
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoic acid
SMILESCC(C)C(Sc1nnc2n1CCCCC2)C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-8(2)10(11(16)17)18-12-14-13-9-6-4-3-5-7-15(9)12/h8,10H,3-7H2,1-2H3,(H,16,17)
InChIKeyLOPZSIJZWIWKLC-UHFFFAOYSA-N
XLogP2.21
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoic acid
CID 83038460
(2S)-N-(methylcarbamoyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7877107
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetic acid
CID 16781444
(2S)-1-(2,5-dimethylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-1-one
CID 7877066
ethyl 2-fluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetate
CID 79356866
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
(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
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentan-3-amine
CID 64648142
N-tert-butyl-3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-1-amine
CID 62577718
(2R)-N-(3,5-dichlorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7876650
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
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 41312448

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoic acid?
The IUPAC name of 3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoic acid (CID 18072775) is 3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoic acid is CC(C)C(Sc1nnc2n1CCCCC2)C(=O)O.
What is the InChIKey of 3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoic acid?
The InChIKey is LOPZSIJZWIWKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-8(2)10(11(16)17)18-12-14-13-9-6-4-3-5-7-15(9)12/h8,10H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoic acid?
3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoic acid is sourced from PubChem (CID 18072775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).