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

C10H18N4O2 — CID 102654985

IUPAC3-(1-aminobutyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
SMILESCCCC(N)c1n[nH]c(=O)n1C1CCOC1
InChIInChI=1S/C10H18N4O2/c1-2-3-8(11)9-12-13-10(15)14(9)7-4-5-16-6-7/h7-8H,2-6,11H2,1H3,(H,13,15)
InChIKeyYPLPXXONRXFTDE-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.33
Rot. Bonds4

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

3-(1-aminobutyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 102654985) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-(1-aminobutyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-aminobutyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
PubChem CID102654985
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name3-(1-aminobutyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
SMILESCCCC(N)c1n[nH]c(=O)n1C1CCOC1
InChIInChI=1S/C10H18N4O2/c1-2-3-8(11)9-12-13-10(15)14(9)7-4-5-16-6-7/h7-8H,2-6,11H2,1H3,(H,13,15)
InChIKeyYPLPXXONRXFTDE-UHFFFAOYSA-N
XLogP0.33
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-(aminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 81488377

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminobutyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-aminobutyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one (CID 102654985) is 3-(1-aminobutyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-aminobutyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-aminobutyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one is CCCC(N)c1n[nH]c(=O)n1C1CCOC1.
What is the InChIKey of 3-(1-aminobutyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is YPLPXXONRXFTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-2-3-8(11)9-12-13-10(15)14(9)7-4-5-16-6-7/h7-8H,2-6,11H2,1H3,(H,13,15).
What are the key properties of 3-(1-aminobutyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
3-(1-aminobutyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 226.28 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminobutyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102654985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).