3-[(2-chlorophenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one

C9H8ClN3O2 — CID 170565189

IUPAC3-[(2-chlorophenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(COc2ccccc2Cl)[nH]1
InChIInChI=1S/C9H8ClN3O2/c10-6-3-1-2-4-7(6)15-5-8-11-9(14)13-12-8/h1-4H,5H2,(H2,11,12,13,14)
InChIKeySJUMLQZBOWVVTL-UHFFFAOYSA-N
MW225.64 g/mol
LogP1.33
Rot. Bonds3

About 3-[(2-chlorophenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[(2-chlorophenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 170565189) has the molecular formula C9H8ClN3O2 and a molecular weight of 225.64 g/mol. Its IUPAC name is 3-[(2-chlorophenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-chlorophenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID170565189
Molecular FormulaC9H8ClN3O2
Molecular Weight225.64 g/mol
Exact Mass225.03
IUPAC Name3-[(2-chlorophenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(COc2ccccc2Cl)[nH]1
InChIInChI=1S/C9H8ClN3O2/c10-6-3-1-2-4-7(6)15-5-8-11-9(14)13-12-8/h1-4H,5H2,(H2,11,12,13,14)
InChIKeySJUMLQZBOWVVTL-UHFFFAOYSA-N
XLogP1.33
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.64
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-chlorophenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 170565189) is 3-[(2-chlorophenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-chlorophenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-chlorophenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(COc2ccccc2Cl)[nH]1.
What is the InChIKey of 3-[(2-chlorophenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is SJUMLQZBOWVVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2/c10-6-3-1-2-4-7(6)15-5-8-11-9(14)13-12-8/h1-4H,5H2,(H2,11,12,13,14).
What are the key properties of 3-[(2-chlorophenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(2-chlorophenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 225.64 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 170565189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).