6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-one

C8H13N3OS — CID 104623456

IUPAC6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-one
SMILESCCC(=O)CCCSc1ncn[nH]1
InChIInChI=1S/C8H13N3OS/c1-2-7(12)4-3-5-13-8-9-6-10-11-8/h6H,2-5H2,1H3,(H,9,10,11)
InChIKeyRXVBFHZKZCALKQ-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.66
Rot. Bonds6

About 6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-one

6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-one (PubChem CID 104623456) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-one.

Molecular Properties

Compound Name6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-one
PubChem CID104623456
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-one
SMILESCCC(=O)CCCSc1ncn[nH]1
InChIInChI=1S/C8H13N3OS/c1-2-7(12)4-3-5-13-8-9-6-10-11-8/h6H,2-5H2,1H3,(H,9,10,11)
InChIKeyRXVBFHZKZCALKQ-UHFFFAOYSA-N
XLogP1.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-one?
The IUPAC name of 6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-one (CID 104623456) is 6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-one.
What is the SMILES notation for 6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-one?
The canonical SMILES for 6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-one is CCC(=O)CCCSc1ncn[nH]1.
What is the InChIKey of 6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-one?
The InChIKey is RXVBFHZKZCALKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-2-7(12)4-3-5-13-8-9-6-10-11-8/h6H,2-5H2,1H3,(H,9,10,11).
What are the key properties of 6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-one?
6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-one has a molecular weight of 199.28 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-one is sourced from PubChem (CID 104623456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).