3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one

C10H16N4OS — CID 47139782

IUPAC3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
SMILESCCc1nc(SC2CCCCNC2=O)n[nH]1
InChIInChI=1S/C10H16N4OS/c1-2-8-12-10(14-13-8)16-7-5-3-4-6-11-9(7)15/h7H,2-6H2,1H3,(H,11,15)(H,12,13,14)
InChIKeyPODXQHAXNOPCGC-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.13
Rot. Bonds3

About 3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one

3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one (PubChem CID 47139782) has the molecular formula C10H16N4OS and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one.

Molecular Properties

Compound Name3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
PubChem CID47139782
Molecular FormulaC10H16N4OS
Molecular Weight240.33 g/mol
Exact Mass240.10
IUPAC Name3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
SMILESCCc1nc(SC2CCCCNC2=O)n[nH]1
InChIInChI=1S/C10H16N4OS/c1-2-8-12-10(14-13-8)16-7-5-3-4-6-11-9(7)15/h7H,2-6H2,1H3,(H,11,15)(H,12,13,14)
InChIKeyPODXQHAXNOPCGC-UHFFFAOYSA-N
XLogP1.13
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide
CID 7845286
N-cyclohexyl-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2208553
2-[(5-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 2171240
N-cyclohexyl-2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 724559
3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 18170071
9-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-3,9-diazaspiro[5.6]dodecane
CID 56707748
N-ethyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 139668625
2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 139668639
2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide
CID 139668641
N-ethyl-N-methyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 139668643
2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 139668653
2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
CID 139668657

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The IUPAC name of 3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one (CID 47139782) is 3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one.
What is the SMILES notation for 3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The canonical SMILES for 3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one is CCc1nc(SC2CCCCNC2=O)n[nH]1.
What is the InChIKey of 3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The InChIKey is PODXQHAXNOPCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4OS/c1-2-8-12-10(14-13-8)16-7-5-3-4-6-11-9(7)15/h7H,2-6H2,1H3,(H,11,15)(H,12,13,14).
What are the key properties of 3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one has a molecular weight of 240.33 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one is sourced from PubChem (CID 47139782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).