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

C13H19N3OS — CID 42952449

IUPAC2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
SMILESO=C1CCCCC1Sc1n[nH]c(C2CCCC2)n1
InChIInChI=1S/C13H19N3OS/c17-10-7-3-4-8-11(10)18-13-14-12(15-16-13)9-5-1-2-6-9/h9,11H,1-8H2,(H,14,15,16)
InChIKeyKYXIKMFVMUQKQB-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.07
Rot. Bonds3

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

2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one (PubChem CID 42952449) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
PubChem CID42952449
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
SMILESO=C1CCCCC1Sc1n[nH]c(C2CCCC2)n1
InChIInChI=1S/C13H19N3OS/c17-10-7-3-4-8-11(10)18-13-14-12(15-16-13)9-5-1-2-6-9/h9,11H,1-8H2,(H,14,15,16)
InChIKeyKYXIKMFVMUQKQB-UHFFFAOYSA-N
XLogP3.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The IUPAC name of 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one (CID 42952449) is 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one.
What is the SMILES notation for 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The canonical SMILES for 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one is O=C1CCCCC1Sc1n[nH]c(C2CCCC2)n1.
What is the InChIKey of 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The InChIKey is KYXIKMFVMUQKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c17-10-7-3-4-8-11(10)18-13-14-12(15-16-13)9-5-1-2-6-9/h9,11H,1-8H2,(H,14,15,16).
What are the key properties of 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one has a molecular weight of 265.38 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 42952449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).