3-(1-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one

C4H8N4O — CID 135742573

IUPAC3-(1-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(N)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C4H8N4O/c1-2(5)3-6-4(9)8-7-3/h2H,5H2,1H3,(H2,6,7,8,9)
InChIKeyPBKRNEMONDWDIV-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.88
Rot. Bonds1

About 3-(1-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(1-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135742573) has the molecular formula C4H8N4O and a molecular weight of 128.13 g/mol. Its IUPAC name is 3-(1-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135742573
Molecular FormulaC4H8N4O
Molecular Weight128.13 g/mol
Exact Mass128.07
IUPAC Name3-(1-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(N)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C4H8N4O/c1-2(5)3-6-4(9)8-7-3/h2H,5H2,1H3,(H2,6,7,8,9)
InChIKeyPBKRNEMONDWDIV-UHFFFAOYSA-N
XLogP-0.88
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 135742573) is 3-(1-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one is CC(N)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-(1-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is PBKRNEMONDWDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N4O/c1-2(5)3-6-4(9)8-7-3/h2H,5H2,1H3,(H2,6,7,8,9).
What are the key properties of 3-(1-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(1-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 128.13 g/mol, XLogP of -0.88, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135742573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).