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

C14H20N4OS — CID 17461573

IUPAC3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
SMILESO=C1NCCCCC1Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C14H20N4OS/c19-13-11(3-1-2-8-15-13)20-14-17-16-12(9-4-5-9)18(14)10-6-7-10/h9-11H,1-8H2,(H,15,19)
InChIKeyYLTGQABOUVCGSI-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.25
Rot. Bonds4

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

3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one (PubChem CID 17461573) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one.

Molecular Properties

Compound Name3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
PubChem CID17461573
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
SMILESO=C1NCCCCC1Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C14H20N4OS/c19-13-11(3-1-2-8-15-13)20-14-17-16-12(9-4-5-9)18(14)10-6-7-10/h9-11H,1-8H2,(H,15,19)
InChIKeyYLTGQABOUVCGSI-UHFFFAOYSA-N
XLogP2.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The IUPAC name of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one (CID 17461573) is 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one.
What is the SMILES notation for 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The canonical SMILES for 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one is O=C1NCCCCC1Sc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The InChIKey is YLTGQABOUVCGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c19-13-11(3-1-2-8-15-13)20-14-17-16-12(9-4-5-9)18(14)10-6-7-10/h9-11H,1-8H2,(H,15,19).
What are the key properties of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one has a molecular weight of 292.41 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one is sourced from PubChem (CID 17461573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).