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

C13H20N4OS — CID 51324994

IUPAC3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
SMILESCCn1c(SC2CCCCNC2=O)nnc1C1CC1
InChIInChI=1S/C13H20N4OS/c1-2-17-11(9-6-7-9)15-16-13(17)19-10-5-3-4-8-14-12(10)18/h9-10H,2-8H2,1H3,(H,14,18)
InChIKeyAZWBOQCGHBRHKC-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.94
Rot. Bonds4

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

3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one (PubChem CID 51324994) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one.

Molecular Properties

Compound Name3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
PubChem CID51324994
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
SMILESCCn1c(SC2CCCCNC2=O)nnc1C1CC1
InChIInChI=1S/C13H20N4OS/c1-2-17-11(9-6-7-9)15-16-13(17)19-10-5-3-4-8-14-12(10)18/h9-10H,2-8H2,1H3,(H,14,18)
InChIKeyAZWBOQCGHBRHKC-UHFFFAOYSA-N
XLogP1.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The IUPAC name of 3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one (CID 51324994) is 3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one.
What is the SMILES notation for 3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The canonical SMILES for 3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one is CCn1c(SC2CCCCNC2=O)nnc1C1CC1.
What is the InChIKey of 3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The InChIKey is AZWBOQCGHBRHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-2-17-11(9-6-7-9)15-16-13(17)19-10-5-3-4-8-14-12(10)18/h9-10H,2-8H2,1H3,(H,14,18).
What are the key properties of 3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one has a molecular weight of 280.40 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one is sourced from PubChem (CID 51324994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).