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

C9H8Cl2N4O — CID 50976715

IUPAC3-(aminomethyl)-4-(2,3-dichlorophenyl)-1H-1,2,4-triazol-5-one
SMILESNCc1n[nH]c(=O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C9H8Cl2N4O/c10-5-2-1-3-6(8(5)11)15-7(4-12)13-14-9(15)16/h1-3H,4,12H2,(H,14,16)
InChIKeyPPTKYIMMOYNOCG-UHFFFAOYSA-N
MW259.10 g/mol
LogP1.33
Rot. Bonds2

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

3-(aminomethyl)-4-(2,3-dichlorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 50976715) has the molecular formula C9H8Cl2N4O and a molecular weight of 259.10 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(2,3-dichlorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-(2,3-dichlorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID50976715
Molecular FormulaC9H8Cl2N4O
Molecular Weight259.10 g/mol
Exact Mass258.01
IUPAC Name3-(aminomethyl)-4-(2,3-dichlorophenyl)-1H-1,2,4-triazol-5-one
SMILESNCc1n[nH]c(=O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C9H8Cl2N4O/c10-5-2-1-3-6(8(5)11)15-7(4-12)13-14-9(15)16/h1-3H,4,12H2,(H,14,16)
InChIKeyPPTKYIMMOYNOCG-UHFFFAOYSA-N
XLogP1.33
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(2,3-dichlorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(aminomethyl)-4-(2,3-dichlorophenyl)-1H-1,2,4-triazol-5-one (CID 50976715) is 3-(aminomethyl)-4-(2,3-dichlorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(aminomethyl)-4-(2,3-dichlorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(aminomethyl)-4-(2,3-dichlorophenyl)-1H-1,2,4-triazol-5-one is NCc1n[nH]c(=O)n1-c1cccc(Cl)c1Cl.
What is the InChIKey of 3-(aminomethyl)-4-(2,3-dichlorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is PPTKYIMMOYNOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N4O/c10-5-2-1-3-6(8(5)11)15-7(4-12)13-14-9(15)16/h1-3H,4,12H2,(H,14,16).
What are the key properties of 3-(aminomethyl)-4-(2,3-dichlorophenyl)-1H-1,2,4-triazol-5-one?
3-(aminomethyl)-4-(2,3-dichlorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 259.10 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(2,3-dichlorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50976715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).