3-cyclobutyl-4-pentyl-1H-1,2,4-triazol-5-one

C11H19N3O — CID 50967042

IUPAC3-cyclobutyl-4-pentyl-1H-1,2,4-triazol-5-one
SMILESCCCCCn1c(C2CCC2)n[nH]c1=O
InChIInChI=1S/C11H19N3O/c1-2-3-4-8-14-10(9-6-5-7-9)12-13-11(14)15/h9H,2-8H2,1H3,(H,13,15)
InChIKeyQVLHNLCZCNZRQK-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.03
Rot. Bonds5

About 3-cyclobutyl-4-pentyl-1H-1,2,4-triazol-5-one

3-cyclobutyl-4-pentyl-1H-1,2,4-triazol-5-one (PubChem CID 50967042) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-cyclobutyl-4-pentyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-cyclobutyl-4-pentyl-1H-1,2,4-triazol-5-one
PubChem CID50967042
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name3-cyclobutyl-4-pentyl-1H-1,2,4-triazol-5-one
SMILESCCCCCn1c(C2CCC2)n[nH]c1=O
InChIInChI=1S/C11H19N3O/c1-2-3-4-8-14-10(9-6-5-7-9)12-13-11(14)15/h9H,2-8H2,1H3,(H,13,15)
InChIKeyQVLHNLCZCNZRQK-UHFFFAOYSA-N
XLogP2.03
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,14,15-Triazabicyclo[11.3.0]hexadec-13-en-16-one
CID 21617209
4-Ethyl-3-isopropyl-1H-1,2,4-triazol-5(4H)-one
CID 45095975
4-(2-methylpropyl)-3-propan-2-yl-1H-1,2,4-triazol-5-one
CID 57900191
3-butan-2-yl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 58460115
3-cyclobutyl-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953775
8-methyl-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 132116232
4-butan-2-yl-3-propan-2-yl-1H-1,2,4-triazol-5-one
CID 139501855
3-methyl-4-pentyl-1H-1,2,4-triazol-5-one
CID 143847998
3-Isopropyl-4-propyl-1H-1,2,4-triazol-5(4H)-one
CID 45096453
4-butyl-3-octyl-1H-1,2,4-triazol-5-one
CID 101266230
4-[6-(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-4-yl)hexyl]-3-propan-2-yl-1H-1,2,4-triazol-5-one
CID 101946695
3-ethyl-4-[6-(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-1H-1,2,4-triazol-5-one
CID 101946755

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4-pentyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-cyclobutyl-4-pentyl-1H-1,2,4-triazol-5-one (CID 50967042) is 3-cyclobutyl-4-pentyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-cyclobutyl-4-pentyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-cyclobutyl-4-pentyl-1H-1,2,4-triazol-5-one is CCCCCn1c(C2CCC2)n[nH]c1=O.
What is the InChIKey of 3-cyclobutyl-4-pentyl-1H-1,2,4-triazol-5-one?
The InChIKey is QVLHNLCZCNZRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c1-2-3-4-8-14-10(9-6-5-7-9)12-13-11(14)15/h9H,2-8H2,1H3,(H,13,15).
What are the key properties of 3-cyclobutyl-4-pentyl-1H-1,2,4-triazol-5-one?
3-cyclobutyl-4-pentyl-1H-1,2,4-triazol-5-one has a molecular weight of 209.29 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4-pentyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50967042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).