3-(1-aminoethyl)-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one

C10H11ClN4O — CID 81480263

IUPAC3-(1-aminoethyl)-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one
SMILESCC(N)c1n[nH]c(=O)n1-c1ccccc1Cl
InChIInChI=1S/C10H11ClN4O/c1-6(12)9-13-14-10(16)15(9)8-5-3-2-4-7(8)11/h2-6H,12H2,1H3,(H,14,16)
InChIKeyIQRDTWFUIADBTA-UHFFFAOYSA-N
MW238.68 g/mol
LogP1.23
Rot. Bonds2

About 3-(1-aminoethyl)-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one

3-(1-aminoethyl)-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 81480263) has the molecular formula C10H11ClN4O and a molecular weight of 238.68 g/mol. Its IUPAC name is 3-(1-aminoethyl)-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-aminoethyl)-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID81480263
Molecular FormulaC10H11ClN4O
Molecular Weight238.68 g/mol
Exact Mass238.06
IUPAC Name3-(1-aminoethyl)-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one
SMILESCC(N)c1n[nH]c(=O)n1-c1ccccc1Cl
InChIInChI=1S/C10H11ClN4O/c1-6(12)9-13-14-10(16)15(9)8-5-3-2-4-7(8)11/h2-6H,12H2,1H3,(H,14,16)
InChIKeyIQRDTWFUIADBTA-UHFFFAOYSA-N
XLogP1.23
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.68
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(1-aminoethyl)-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-aminoethyl)-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one (CID 81480263) is 3-(1-aminoethyl)-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-aminoethyl)-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-aminoethyl)-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one is CC(N)c1n[nH]c(=O)n1-c1ccccc1Cl.
What is the InChIKey of 3-(1-aminoethyl)-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is IQRDTWFUIADBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O/c1-6(12)9-13-14-10(16)15(9)8-5-3-2-4-7(8)11/h2-6H,12H2,1H3,(H,14,16).
What are the key properties of 3-(1-aminoethyl)-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one?
3-(1-aminoethyl)-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 238.68 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81480263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).