3-(5-aminopentyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one

C11H20N4O2 — CID 102655227

IUPAC3-(5-aminopentyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
SMILESNCCCCCc1n[nH]c(=O)n1C1CCOC1
InChIInChI=1S/C11H20N4O2/c12-6-3-1-2-4-10-13-14-11(16)15(10)9-5-7-17-8-9/h9H,1-8,12H2,(H,14,16)
InChIKeyHFIMYOMSSRDVSU-UHFFFAOYSA-N
MW240.31 g/mol
LogP0.20
Rot. Bonds6

About 3-(5-aminopentyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one

3-(5-aminopentyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 102655227) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-(5-aminopentyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(5-aminopentyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
PubChem CID102655227
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Name3-(5-aminopentyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
SMILESNCCCCCc1n[nH]c(=O)n1C1CCOC1
InChIInChI=1S/C11H20N4O2/c12-6-3-1-2-4-10-13-14-11(16)15(10)9-5-7-17-8-9/h9H,1-8,12H2,(H,14,16)
InChIKeyHFIMYOMSSRDVSU-UHFFFAOYSA-N
XLogP0.20
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopentyl-5-(3-morpholin-4-ylpropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50950211
4-(oxolan-3-yl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
CID 81479890
4-(oxolan-3-yl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
CID 81480284
3-(1-aminoethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 81480457
3-(methylaminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 81480853
3-(2-aminoethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 81481025
3-(2-aminopropan-2-yl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 81481767
3-(1-aminocyclohexyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 81481774
3-(3-aminopropyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 81481889
3-(1-aminocyclopentyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 81481906
4-(oxolan-3-yl)-3-piperidin-4-yl-1H-1,2,4-triazol-5-one
CID 81487839
4-(oxolan-3-yl)-3-piperidin-3-yl-1H-1,2,4-triazol-5-one
CID 81487917

Frequently Asked Questions

What is the IUPAC name of 3-(5-aminopentyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(5-aminopentyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one (CID 102655227) is 3-(5-aminopentyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(5-aminopentyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(5-aminopentyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one is NCCCCCc1n[nH]c(=O)n1C1CCOC1.
What is the InChIKey of 3-(5-aminopentyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is HFIMYOMSSRDVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c12-6-3-1-2-4-10-13-14-11(16)15(10)9-5-7-17-8-9/h9H,1-8,12H2,(H,14,16).
What are the key properties of 3-(5-aminopentyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
3-(5-aminopentyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 240.31 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-aminopentyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).