4-ethyl-1H-1,2,4-triazol-5-one

C4H7N3O — CID 19919696

IUPAC4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1cn[nH]c1=O
InChIInChI=1S/C4H7N3O/c1-2-7-3-5-6-4(7)8/h3H,2H2,1H3,(H,6,8)
InChIKeyJQRVPLFAMNQFSD-UHFFFAOYSA-N
MW113.12 g/mol
LogP-0.41
Rot. Bonds1

About 4-ethyl-1H-1,2,4-triazol-5-one

4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 19919696) has the molecular formula C4H7N3O and a molecular weight of 113.12 g/mol. Its IUPAC name is 4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID19919696
Molecular FormulaC4H7N3O
Molecular Weight113.12 g/mol
Exact Mass113.06
IUPAC Name4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1cn[nH]c1=O
InChIInChI=1S/C4H7N3O/c1-2-7-3-5-6-4(7)8/h3H,2H2,1H3,(H,6,8)
InChIKeyJQRVPLFAMNQFSD-UHFFFAOYSA-N
XLogP-0.41
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-1H-1,2,4-triazol-5-one (CID 19919696) is 4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-1H-1,2,4-triazol-5-one is CCn1cn[nH]c1=O.
What is the InChIKey of 4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is JQRVPLFAMNQFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O/c1-2-7-3-5-6-4(7)8/h3H,2H2,1H3,(H,6,8).
What are the key properties of 4-ethyl-1H-1,2,4-triazol-5-one?
4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 113.12 g/mol, XLogP of -0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 19919696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).