5-[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]-1H-1,2,4-triazole

C11H9Cl2N3O2 — CID 70151004

IUPAC5-[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]-1H-1,2,4-triazole
SMILESClc1ccc(C2(c3ncn[nH]3)OCCO2)c(Cl)c1
InChIInChI=1S/C11H9Cl2N3O2/c12-7-1-2-8(9(13)5-7)11(17-3-4-18-11)10-14-6-15-16-10/h1-2,5-6H,3-4H2,(H,14,15,16)
InChIKeyQWWPFVDAJDSVHL-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.36
Rot. Bonds2

About 5-[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]-1H-1,2,4-triazole

5-[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]-1H-1,2,4-triazole (PubChem CID 70151004) has the molecular formula C11H9Cl2N3O2 and a molecular weight of 286.12 g/mol. Its IUPAC name is 5-[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]-1H-1,2,4-triazole
PubChem CID70151004
Molecular FormulaC11H9Cl2N3O2
Molecular Weight286.12 g/mol
Exact Mass285.01
IUPAC Name5-[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]-1H-1,2,4-triazole
SMILESClc1ccc(C2(c3ncn[nH]3)OCCO2)c(Cl)c1
InChIInChI=1S/C11H9Cl2N3O2/c12-7-1-2-8(9(13)5-7)11(17-3-4-18-11)10-14-6-15-16-10/h1-2,5-6H,3-4H2,(H,14,15,16)
InChIKeyQWWPFVDAJDSVHL-UHFFFAOYSA-N
XLogP2.36
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]-1H-1,2,4-triazole (CID 70151004) is 5-[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]-1H-1,2,4-triazole is Clc1ccc(C2(c3ncn[nH]3)OCCO2)c(Cl)c1.
What is the InChIKey of 5-[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]-1H-1,2,4-triazole?
The InChIKey is QWWPFVDAJDSVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O2/c12-7-1-2-8(9(13)5-7)11(17-3-4-18-11)10-14-6-15-16-10/h1-2,5-6H,3-4H2,(H,14,15,16).
What are the key properties of 5-[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]-1H-1,2,4-triazole?
5-[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]-1H-1,2,4-triazole has a molecular weight of 286.12 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 70151004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).