3-[[2-(8-methoxyquinolin-2-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C16H14N6O2 — CID 146046045

IUPAC3-[[2-(8-methoxyquinolin-2-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOc1cccc2ccc(-c3nccn3Cc3n[nH]c(=O)[nH]3)nc12
InChIInChI=1S/C16H14N6O2/c1-24-12-4-2-3-10-5-6-11(18-14(10)12)15-17-7-8-22(15)9-13-19-16(23)21-20-13/h2-8H,9H2,1H3,(H2,19,20,21,23)
InChIKeyHPEFFYKLSJOBNH-UHFFFAOYSA-N
MW322.33 g/mol
LogP1.57
Rot. Bonds4

About 3-[[2-(8-methoxyquinolin-2-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[2-(8-methoxyquinolin-2-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 146046045) has the molecular formula C16H14N6O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 3-[[2-(8-methoxyquinolin-2-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[2-(8-methoxyquinolin-2-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID146046045
Molecular FormulaC16H14N6O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Name3-[[2-(8-methoxyquinolin-2-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOc1cccc2ccc(-c3nccn3Cc3n[nH]c(=O)[nH]3)nc12
InChIInChI=1S/C16H14N6O2/c1-24-12-4-2-3-10-5-6-11(18-14(10)12)15-17-7-8-22(15)9-13-19-16(23)21-20-13/h2-8H,9H2,1H3,(H2,19,20,21,23)
InChIKeyHPEFFYKLSJOBNH-UHFFFAOYSA-N
XLogP1.57
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(8-methoxyquinolin-2-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[2-(8-methoxyquinolin-2-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 146046045) is 3-[[2-(8-methoxyquinolin-2-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[2-(8-methoxyquinolin-2-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[2-(8-methoxyquinolin-2-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is COc1cccc2ccc(-c3nccn3Cc3n[nH]c(=O)[nH]3)nc12.
What is the InChIKey of 3-[[2-(8-methoxyquinolin-2-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is HPEFFYKLSJOBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2/c1-24-12-4-2-3-10-5-6-11(18-14(10)12)15-17-7-8-22(15)9-13-19-16(23)21-20-13/h2-8H,9H2,1H3,(H2,19,20,21,23).
What are the key properties of 3-[[2-(8-methoxyquinolin-2-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[2-(8-methoxyquinolin-2-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 322.33 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(8-methoxyquinolin-2-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 146046045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).