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

C8H14N4O2 — CID 81480457

IUPAC3-(1-aminoethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
SMILESCC(N)c1n[nH]c(=O)n1C1CCOC1
InChIInChI=1S/C8H14N4O2/c1-5(9)7-10-11-8(13)12(7)6-2-3-14-4-6/h5-6H,2-4,9H2,1H3,(H,11,13)
InChIKeyBNPJQFXCNZKCPS-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.45
Rot. Bonds2

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

3-(1-aminoethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 81480457) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 3-(1-aminoethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-aminoethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
PubChem CID81480457
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name3-(1-aminoethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
SMILESCC(N)c1n[nH]c(=O)n1C1CCOC1
InChIInChI=1S/C8H14N4O2/c1-5(9)7-10-11-8(13)12(7)6-2-3-14-4-6/h5-6H,2-4,9H2,1H3,(H,11,13)
InChIKeyBNPJQFXCNZKCPS-UHFFFAOYSA-N
XLogP-0.45
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-aminoethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one (CID 81480457) is 3-(1-aminoethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-aminoethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-aminoethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one is CC(N)c1n[nH]c(=O)n1C1CCOC1.
What is the InChIKey of 3-(1-aminoethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is BNPJQFXCNZKCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-5(9)7-10-11-8(13)12(7)6-2-3-14-4-6/h5-6H,2-4,9H2,1H3,(H,11,13).
What are the key properties of 3-(1-aminoethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
3-(1-aminoethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 198.23 g/mol, XLogP of -0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81480457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).