5-amino-2-(3,5-dichlorophenyl)-4H-1,2,4-triazol-3-one

C8H6Cl2N4O — CID 141050539

IUPAC5-amino-2-(3,5-dichlorophenyl)-4H-1,2,4-triazol-3-one
SMILESNc1nn(-c2cc(Cl)cc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C8H6Cl2N4O/c9-4-1-5(10)3-6(2-4)14-8(15)12-7(11)13-14/h1-3H,(H3,11,12,13,15)
InChIKeyWSZBNUKGEYUWKJ-UHFFFAOYSA-N
MW245.07 g/mol
LogP1.45
Rot. Bonds1

About 5-amino-2-(3,5-dichlorophenyl)-4H-1,2,4-triazol-3-one

5-amino-2-(3,5-dichlorophenyl)-4H-1,2,4-triazol-3-one (PubChem CID 141050539) has the molecular formula C8H6Cl2N4O and a molecular weight of 245.07 g/mol. Its IUPAC name is 5-amino-2-(3,5-dichlorophenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-amino-2-(3,5-dichlorophenyl)-4H-1,2,4-triazol-3-one
PubChem CID141050539
Molecular FormulaC8H6Cl2N4O
Molecular Weight245.07 g/mol
Exact Mass243.99
IUPAC Name5-amino-2-(3,5-dichlorophenyl)-4H-1,2,4-triazol-3-one
SMILESNc1nn(-c2cc(Cl)cc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C8H6Cl2N4O/c9-4-1-5(10)3-6(2-4)14-8(15)12-7(11)13-14/h1-3H,(H3,11,12,13,15)
InChIKeyWSZBNUKGEYUWKJ-UHFFFAOYSA-N
XLogP1.45
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3,5-dichlorophenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-amino-2-(3,5-dichlorophenyl)-4H-1,2,4-triazol-3-one (CID 141050539) is 5-amino-2-(3,5-dichlorophenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-amino-2-(3,5-dichlorophenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-amino-2-(3,5-dichlorophenyl)-4H-1,2,4-triazol-3-one is Nc1nn(-c2cc(Cl)cc(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 5-amino-2-(3,5-dichlorophenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is WSZBNUKGEYUWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2N4O/c9-4-1-5(10)3-6(2-4)14-8(15)12-7(11)13-14/h1-3H,(H3,11,12,13,15).
What are the key properties of 5-amino-2-(3,5-dichlorophenyl)-4H-1,2,4-triazol-3-one?
5-amino-2-(3,5-dichlorophenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 245.07 g/mol, XLogP of 1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3,5-dichlorophenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 141050539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).