4-cyclopropyl-3-(5-oxohexylsulfanyl)-1H-1,2,4-triazol-5-one

C11H17N3O2S — CID 55128673

IUPAC4-cyclopropyl-3-(5-oxohexylsulfanyl)-1H-1,2,4-triazol-5-one
SMILESCC(=O)CCCCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H17N3O2S/c1-8(15)4-2-3-7-17-11-13-12-10(16)14(11)9-5-6-9/h9H,2-7H2,1H3,(H,12,16)
InChIKeyBIHMCVOFUAKSMS-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.76
Rot. Bonds7

About 4-cyclopropyl-3-(5-oxohexylsulfanyl)-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-(5-oxohexylsulfanyl)-1H-1,2,4-triazol-5-one (PubChem CID 55128673) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-cyclopropyl-3-(5-oxohexylsulfanyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-(5-oxohexylsulfanyl)-1H-1,2,4-triazol-5-one
PubChem CID55128673
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name4-cyclopropyl-3-(5-oxohexylsulfanyl)-1H-1,2,4-triazol-5-one
SMILESCC(=O)CCCCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H17N3O2S/c1-8(15)4-2-3-7-17-11-13-12-10(16)14(11)9-5-6-9/h9H,2-7H2,1H3,(H,12,16)
InChIKeyBIHMCVOFUAKSMS-UHFFFAOYSA-N
XLogP1.76
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-cyclopropyl-3-(5-oxohexylsulfanyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-(5-oxohexylsulfanyl)-1H-1,2,4-triazol-5-one (CID 55128673) is 4-cyclopropyl-3-(5-oxohexylsulfanyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-(5-oxohexylsulfanyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-(5-oxohexylsulfanyl)-1H-1,2,4-triazol-5-one is CC(=O)CCCCSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(5-oxohexylsulfanyl)-1H-1,2,4-triazol-5-one?
The InChIKey is BIHMCVOFUAKSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-8(15)4-2-3-7-17-11-13-12-10(16)14(11)9-5-6-9/h9H,2-7H2,1H3,(H,12,16).
What are the key properties of 4-cyclopropyl-3-(5-oxohexylsulfanyl)-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-(5-oxohexylsulfanyl)-1H-1,2,4-triazol-5-one has a molecular weight of 255.34 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(5-oxohexylsulfanyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55128673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).