2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-4H-1,2,4-triazol-3-one

C14H15Cl2N3O2 — CID 137220811

IUPAC2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1CC(O)(Cc1ccccc1Cl)C1(Cl)CC1
InChIInChI=1S/C14H15Cl2N3O2/c15-11-4-2-1-3-10(11)7-14(21,13(16)5-6-13)8-19-12(20)17-9-18-19/h1-4,9,21H,5-8H2,(H,17,18,20)
InChIKeyDJTGRQXBACJYBN-UHFFFAOYSA-N
MW328.20 g/mol
LogP1.97
Rot. Bonds5

About 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-4H-1,2,4-triazol-3-one

2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-4H-1,2,4-triazol-3-one (PubChem CID 137220811) has the molecular formula C14H15Cl2N3O2 and a molecular weight of 328.20 g/mol. Its IUPAC name is 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-4H-1,2,4-triazol-3-one
PubChem CID137220811
Molecular FormulaC14H15Cl2N3O2
Molecular Weight328.20 g/mol
Exact Mass327.05
IUPAC Name2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1CC(O)(Cc1ccccc1Cl)C1(Cl)CC1
InChIInChI=1S/C14H15Cl2N3O2/c15-11-4-2-1-3-10(11)7-14(21,13(16)5-6-13)8-19-12(20)17-9-18-19/h1-4,9,21H,5-8H2,(H,17,18,20)
InChIKeyDJTGRQXBACJYBN-UHFFFAOYSA-N
XLogP1.97
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-4H-1,2,4-triazol-3-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 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-4H-1,2,4-triazol-3-one (CID 137220811) is 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-4H-1,2,4-triazol-3-one is O=c1[nH]cnn1CC(O)(Cc1ccccc1Cl)C1(Cl)CC1.
What is the InChIKey of 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-4H-1,2,4-triazol-3-one?
The InChIKey is DJTGRQXBACJYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O2/c15-11-4-2-1-3-10(11)7-14(21,13(16)5-6-13)8-19-12(20)17-9-18-19/h1-4,9,21H,5-8H2,(H,17,18,20).
What are the key properties of 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-4H-1,2,4-triazol-3-one?
2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-4H-1,2,4-triazol-3-one has a molecular weight of 328.20 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137220811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).