4-[4-(aminomethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one

C8H14N4O2 — CID 106301487

IUPAC4-[4-(aminomethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one
SMILESNCC1(n2cn[nH]c2=O)CCOCC1
InChIInChI=1S/C8H14N4O2/c9-5-8(1-3-14-4-2-8)12-6-10-11-7(12)13/h6H,1-5,9H2,(H,11,13)
InChIKeyNJIWSNZFRATVHP-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.96
Rot. Bonds2

About 4-[4-(aminomethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one

4-[4-(aminomethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 106301487) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 4-[4-(aminomethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-(aminomethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID106301487
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name4-[4-(aminomethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one
SMILESNCC1(n2cn[nH]c2=O)CCOCC1
InChIInChI=1S/C8H14N4O2/c9-5-8(1-3-14-4-2-8)12-6-10-11-7(12)13/h6H,1-5,9H2,(H,11,13)
InChIKeyNJIWSNZFRATVHP-UHFFFAOYSA-N
XLogP-0.96
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 ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-(aminomethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one (CID 106301487) is 4-[4-(aminomethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-(aminomethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-(aminomethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one is NCC1(n2cn[nH]c2=O)CCOCC1.
What is the InChIKey of 4-[4-(aminomethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is NJIWSNZFRATVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c9-5-8(1-3-14-4-2-8)12-6-10-11-7(12)13/h6H,1-5,9H2,(H,11,13).
What are the key properties of 4-[4-(aminomethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one?
4-[4-(aminomethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 198.23 g/mol, XLogP of -0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106301487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).