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

C9H10N4O2 — CID 166627366

IUPAC3-(2-ethoxy-3-pyridinyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCOc1ncccc1-c1n[nH]c(=O)[nH]1
InChIInChI=1S/C9H10N4O2/c1-2-15-8-6(4-3-5-10-8)7-11-9(14)13-12-7/h3-5H,2H2,1H3,(H2,11,12,13,14)
InChIKeyKOFBNLCEFQICQH-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.56
Rot. Bonds3

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

3-(2-ethoxy-3-pyridinyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 166627366) has the molecular formula C9H10N4O2 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-(2-ethoxy-3-pyridinyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-ethoxy-3-pyridinyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID166627366
Molecular FormulaC9H10N4O2
Molecular Weight206.20 g/mol
Exact Mass206.08
IUPAC Name3-(2-ethoxy-3-pyridinyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCOc1ncccc1-c1n[nH]c(=O)[nH]1
InChIInChI=1S/C9H10N4O2/c1-2-15-8-6(4-3-5-10-8)7-11-9(14)13-12-7/h3-5H,2H2,1H3,(H2,11,12,13,14)
InChIKeyKOFBNLCEFQICQH-UHFFFAOYSA-N
XLogP0.56
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-3-pyridinyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-ethoxy-3-pyridinyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 166627366) is 3-(2-ethoxy-3-pyridinyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-ethoxy-3-pyridinyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-ethoxy-3-pyridinyl)-1,4-dihydro-1,2,4-triazol-5-one is CCOc1ncccc1-c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-(2-ethoxy-3-pyridinyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is KOFBNLCEFQICQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c1-2-15-8-6(4-3-5-10-8)7-11-9(14)13-12-7/h3-5H,2H2,1H3,(H2,11,12,13,14).
What are the key properties of 3-(2-ethoxy-3-pyridinyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(2-ethoxy-3-pyridinyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 206.20 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-3-pyridinyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 166627366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).