4-ethyl-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one

C14H14N4O2 — CID 139221040

IUPAC4-ethyl-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one
SMILESCCn1c(COc2cccc3cccnc23)n[nH]c1=O
InChIInChI=1S/C14H14N4O2/c1-2-18-12(16-17-14(18)19)9-20-11-7-3-5-10-6-4-8-15-13(10)11/h3-8H,2,9H2,1H3,(H,17,19)
InChIKeyNTBDGRDDLBGUQL-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.72
Rot. Bonds4

About 4-ethyl-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one

4-ethyl-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one (PubChem CID 139221040) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 4-ethyl-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one
PubChem CID139221040
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name4-ethyl-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one
SMILESCCn1c(COc2cccc3cccnc23)n[nH]c1=O
InChIInChI=1S/C14H14N4O2/c1-2-18-12(16-17-14(18)19)9-20-11-7-3-5-10-6-4-8-15-13(10)11/h3-8H,2,9H2,1H3,(H,17,19)
InChIKeyNTBDGRDDLBGUQL-UHFFFAOYSA-N
XLogP1.72
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one (CID 139221040) is 4-ethyl-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one is CCn1c(COc2cccc3cccnc23)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is NTBDGRDDLBGUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-2-18-12(16-17-14(18)19)9-20-11-7-3-5-10-6-4-8-15-13(10)11/h3-8H,2,9H2,1H3,(H,17,19).
What are the key properties of 4-ethyl-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one?
4-ethyl-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 270.29 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 139221040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).