2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol

C14H15Cl2N3O2 — CID 86278314

IUPAC2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
SMILESOC(c1ccccc1Cl)C(O)(Cn1cncn1)C1(Cl)CC1
InChIInChI=1S/C14H15Cl2N3O2/c15-11-4-2-1-3-10(11)12(20)14(21,13(16)5-6-13)7-19-9-17-8-18-19/h1-4,8-9,12,20-21H,5-7H2
InChIKeyJOFJRMIXOWNPNA-UHFFFAOYSA-N
MW328.20 g/mol
LogP2.17
Rot. Bonds5

About 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol

2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol (PubChem CID 86278314) has the molecular formula C14H15Cl2N3O2 and a molecular weight of 328.20 g/mol. Its IUPAC name is 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol.

Molecular Properties

Compound Name2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
PubChem CID86278314
Molecular FormulaC14H15Cl2N3O2
Molecular Weight328.20 g/mol
Exact Mass327.05
IUPAC Name2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
SMILESOC(c1ccccc1Cl)C(O)(Cn1cncn1)C1(Cl)CC1
InChIInChI=1S/C14H15Cl2N3O2/c15-11-4-2-1-3-10(11)12(20)14(21,13(16)5-6-13)7-19-9-17-8-18-19/h1-4,8-9,12,20-21H,5-7H2
InChIKeyJOFJRMIXOWNPNA-UHFFFAOYSA-N
XLogP2.17
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol?
The IUPAC name of 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol (CID 86278314) is 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol.
What is the SMILES notation for 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol?
The canonical SMILES for 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol is OC(c1ccccc1Cl)C(O)(Cn1cncn1)C1(Cl)CC1.
What is the InChIKey of 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol?
The InChIKey is JOFJRMIXOWNPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O2/c15-11-4-2-1-3-10(11)12(20)14(21,13(16)5-6-13)7-19-9-17-8-18-19/h1-4,8-9,12,20-21H,5-7H2.
What are the key properties of 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol?
2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol has a molecular weight of 328.20 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol is sourced from PubChem (CID 86278314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).