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

C13H17N3OS — CID 60709520

IUPAC3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentan-1-one
SMILESO=C1CCC(Sc2nnc(C3CC3)n2C2CC2)C1
InChIInChI=1S/C13H17N3OS/c17-10-5-6-11(7-10)18-13-15-14-12(8-1-2-8)16(13)9-3-4-9/h8-9,11H,1-7H2
InChIKeyPKAPYEBXTKNIAM-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.70
Rot. Bonds4

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

3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentan-1-one (PubChem CID 60709520) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentan-1-one.

Molecular Properties

Compound Name3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentan-1-one
PubChem CID60709520
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentan-1-one
SMILESO=C1CCC(Sc2nnc(C3CC3)n2C2CC2)C1
InChIInChI=1S/C13H17N3OS/c17-10-5-6-11(7-10)18-13-15-14-12(8-1-2-8)16(13)9-3-4-9/h8-9,11H,1-7H2
InChIKeyPKAPYEBXTKNIAM-UHFFFAOYSA-N
XLogP2.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
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]cyclopentan-1-one?
The IUPAC name of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentan-1-one (CID 60709520) is 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentan-1-one.
What is the SMILES notation for 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentan-1-one?
The canonical SMILES for 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentan-1-one is O=C1CCC(Sc2nnc(C3CC3)n2C2CC2)C1.
What is the InChIKey of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentan-1-one?
The InChIKey is PKAPYEBXTKNIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c17-10-5-6-11(7-10)18-13-15-14-12(8-1-2-8)16(13)9-3-4-9/h8-9,11H,1-7H2.
What are the key properties of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentan-1-one?
3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentan-1-one has a molecular weight of 263.37 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 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]cyclopentan-1-one is sourced from PubChem (CID 60709520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).