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

C11H12ClN3O2 — CID 75484417

IUPAC2-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CCOc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C11H12ClN3O2/c1-14-8-13-15(11(14)16)6-7-17-10-4-2-9(12)3-5-10/h2-5,8H,6-7H2,1H3
InChIKeyDEDZXMWTWWJNSB-UHFFFAOYSA-N
MW253.69 g/mol
LogP1.31
Rot. Bonds4

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

2-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 75484417) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID75484417
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Name2-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CCOc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C11H12ClN3O2/c1-14-8-13-15(11(14)16)6-7-17-10-4-2-9(12)3-5-10/h2-5,8H,6-7H2,1H3
InChIKeyDEDZXMWTWWJNSB-UHFFFAOYSA-N
XLogP1.31
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one (CID 75484417) is 2-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one is Cn1cnn(CCOc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 2-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is DEDZXMWTWWJNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c1-14-8-13-15(11(14)16)6-7-17-10-4-2-9(12)3-5-10/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one?
2-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 253.69 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 75484417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).