1-(2,4-dichlorophenyl)-4H-triazol-5-one

C8H5Cl2N3O — CID 141266965

IUPAC1-(2,4-dichlorophenyl)-4H-triazol-5-one
SMILESO=C1CN=NN1c1ccc(Cl)cc1Cl
InChIInChI=1S/C8H5Cl2N3O/c9-5-1-2-7(6(10)3-5)13-8(14)4-11-12-13/h1-3H,4H2
InChIKeyCYFGCLOVAQDKQM-UHFFFAOYSA-N
MW230.05 g/mol
LogP2.71
Rot. Bonds1

About 1-(2,4-dichlorophenyl)-4H-triazol-5-one

1-(2,4-dichlorophenyl)-4H-triazol-5-one (PubChem CID 141266965) has the molecular formula C8H5Cl2N3O and a molecular weight of 230.05 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4H-triazol-5-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-4H-triazol-5-one
PubChem CID141266965
Molecular FormulaC8H5Cl2N3O
Molecular Weight230.05 g/mol
Exact Mass228.98
IUPAC Name1-(2,4-dichlorophenyl)-4H-triazol-5-one
SMILESO=C1CN=NN1c1ccc(Cl)cc1Cl
InChIInChI=1S/C8H5Cl2N3O/c9-5-1-2-7(6(10)3-5)13-8(14)4-11-12-13/h1-3H,4H2
InChIKeyCYFGCLOVAQDKQM-UHFFFAOYSA-N
XLogP2.71
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.05
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-4H-triazol-5-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-4H-triazol-5-one (CID 141266965) is 1-(2,4-dichlorophenyl)-4H-triazol-5-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-4H-triazol-5-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-4H-triazol-5-one is O=C1CN=NN1c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-4H-triazol-5-one?
The InChIKey is CYFGCLOVAQDKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2N3O/c9-5-1-2-7(6(10)3-5)13-8(14)4-11-12-13/h1-3H,4H2.
What are the key properties of 1-(2,4-dichlorophenyl)-4H-triazol-5-one?
1-(2,4-dichlorophenyl)-4H-triazol-5-one has a molecular weight of 230.05 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-4H-triazol-5-one is sourced from PubChem (CID 141266965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).