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

C12H17N3OS — CID 43413561

IUPAC2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-one
SMILESO=C1CCCC1Sc1nnc2n1CCCCC2
InChIInChI=1S/C12H17N3OS/c16-9-5-4-6-10(9)17-12-14-13-11-7-2-1-3-8-15(11)12/h10H,1-8H2
InChIKeyCFPGSLWOGKJFRG-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.22
Rot. Bonds2

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

2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-one (PubChem CID 43413561) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-one.

Molecular Properties

Compound Name2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-one
PubChem CID43413561
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-one
SMILESO=C1CCCC1Sc1nnc2n1CCCCC2
InChIInChI=1S/C12H17N3OS/c16-9-5-4-6-10(9)17-12-14-13-11-7-2-1-3-8-15(11)12/h10H,1-8H2
InChIKeyCFPGSLWOGKJFRG-UHFFFAOYSA-N
XLogP2.22
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 47003875
(2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 2454268
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetic acid
CID 16781444
3-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 60626199
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 42899221
(2R)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptan-1-one
CID 36510129
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 7895626
5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)furan-3-carboxylic acid
CID 62269382
2-methyl-N-propyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-amine
CID 64904936
1-(methylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentane-1-carbonitrile
CID 79650139
3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoic acid
CID 18072775
2-(1-phenyltetrazol-5-yl)sulfanylcyclopentan-1-one
CID 4825695

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)cyclopentan-1-one?
The IUPAC name of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-one (CID 43413561) is 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-one.
What is the SMILES notation for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-one?
The canonical SMILES for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-one is O=C1CCCC1Sc1nnc2n1CCCCC2.
What is the InChIKey of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-one?
The InChIKey is CFPGSLWOGKJFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c16-9-5-4-6-10(9)17-12-14-13-11-7-2-1-3-8-15(11)12/h10H,1-8H2.
What are the key properties of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-one?
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-one has a molecular weight of 251.35 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 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)cyclopentan-1-one is sourced from PubChem (CID 43413561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).