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

C10H10Cl2N4O — CID 50965356

IUPAC4-(2,3-dichlorophenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
SMILESCNCc1n[nH]c(=O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C10H10Cl2N4O/c1-13-5-8-14-15-10(17)16(8)7-4-2-3-6(11)9(7)12/h2-4,13H,5H2,1H3,(H,15,17)
InChIKeyATTTZHBLAUPCJW-UHFFFAOYSA-N
MW273.12 g/mol
LogP1.59
Rot. Bonds3

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

4-(2,3-dichlorophenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one (PubChem CID 50965356) has the molecular formula C10H10Cl2N4O and a molecular weight of 273.12 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
PubChem CID50965356
Molecular FormulaC10H10Cl2N4O
Molecular Weight273.12 g/mol
Exact Mass272.02
IUPAC Name4-(2,3-dichlorophenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
SMILESCNCc1n[nH]c(=O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C10H10Cl2N4O/c1-13-5-8-14-15-10(17)16(8)7-4-2-3-6(11)9(7)12/h2-4,13H,5H2,1H3,(H,15,17)
InChIKeyATTTZHBLAUPCJW-UHFFFAOYSA-N
XLogP1.59
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.12
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2,3-dichlorophenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one (CID 50965356) is 4-(2,3-dichlorophenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2,3-dichlorophenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2,3-dichlorophenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one is CNCc1n[nH]c(=O)n1-c1cccc(Cl)c1Cl.
What is the InChIKey of 4-(2,3-dichlorophenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is ATTTZHBLAUPCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N4O/c1-13-5-8-14-15-10(17)16(8)7-4-2-3-6(11)9(7)12/h2-4,13H,5H2,1H3,(H,15,17).
What are the key properties of 4-(2,3-dichlorophenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
4-(2,3-dichlorophenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 273.12 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50965356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).