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

C14H21N3O3S — CID 103485704

IUPACethyl 4-oxo-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoate
SMILESCCOC(=O)CCC(=O)CSc1nnc2n1CCCCC2
InChIInChI=1S/C14H21N3O3S/c1-2-20-13(19)8-7-11(18)10-21-14-16-15-12-6-4-3-5-9-17(12)14/h2-10H2,1H3
InChIKeyFOZQSXNSPCUIRI-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.01
Rot. Bonds7

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

ethyl 4-oxo-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoate (PubChem CID 103485704) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is ethyl 4-oxo-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoate.

Molecular Properties

Compound Nameethyl 4-oxo-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoate
PubChem CID103485704
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Nameethyl 4-oxo-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoate
SMILESCCOC(=O)CCC(=O)CSc1nnc2n1CCCCC2
InChIInChI=1S/C14H21N3O3S/c1-2-20-13(19)8-7-11(18)10-21-14-16-15-12-6-4-3-5-9-17(12)14/h2-10H2,1H3
InChIKeyFOZQSXNSPCUIRI-UHFFFAOYSA-N
XLogP2.01
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-oxo-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoate 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)acetic acid
CID 16781444
methyl 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoate
CID 43378282
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
N-(3-methylbutyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876908
N-(1-cyanocyclohexyl)-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877615
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877113
N-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877428
N-propyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)prop-2-en-1-amine
CID 103068265
ethyl 6-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42983184
3-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 60626199
N-(2,6-dimethylphenyl)-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide
CID 7877563

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoate?
The IUPAC name of ethyl 4-oxo-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoate (CID 103485704) is ethyl 4-oxo-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoate.
What is the SMILES notation for ethyl 4-oxo-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoate?
The canonical SMILES for ethyl 4-oxo-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoate is CCOC(=O)CCC(=O)CSc1nnc2n1CCCCC2.
What is the InChIKey of ethyl 4-oxo-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoate?
The InChIKey is FOZQSXNSPCUIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-2-20-13(19)8-7-11(18)10-21-14-16-15-12-6-4-3-5-9-17(12)14/h2-10H2,1H3.
What are the key properties of ethyl 4-oxo-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoate?
ethyl 4-oxo-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoate has a molecular weight of 311.41 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoate is sourced from PubChem (CID 103485704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).