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

C10H10ClN3O2 — CID 141217125

IUPAC3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(COc2ccc(Cl)cc2)n[nH]c1=O
InChIInChI=1S/C10H10ClN3O2/c1-14-9(12-13-10(14)15)6-16-8-4-2-7(11)3-5-8/h2-5H,6H2,1H3,(H,13,15)
InChIKeyGEVPRTIHWSWLQZ-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.34
Rot. Bonds3

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

3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 141217125) has the molecular formula C10H10ClN3O2 and a molecular weight of 239.66 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID141217125
Molecular FormulaC10H10ClN3O2
Molecular Weight239.66 g/mol
Exact Mass239.05
IUPAC Name3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(COc2ccc(Cl)cc2)n[nH]c1=O
InChIInChI=1S/C10H10ClN3O2/c1-14-9(12-13-10(14)15)6-16-8-4-2-7(11)3-5-8/h2-5H,6H2,1H3,(H,13,15)
InChIKeyGEVPRTIHWSWLQZ-UHFFFAOYSA-N
XLogP1.34
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 141217125) is 3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(COc2ccc(Cl)cc2)n[nH]c1=O.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is GEVPRTIHWSWLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O2/c1-14-9(12-13-10(14)15)6-16-8-4-2-7(11)3-5-8/h2-5H,6H2,1H3,(H,13,15).
What are the key properties of 3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 239.66 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 141217125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).