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

C15H12Cl3F2N3O3 — CID 154479233

IUPAC5-[[4-(2-chloro-1,2-difluoroethenoxy)-2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole
SMILESCC1(OC(F)=C(F)Cl)COC(Cc2ncn[nH]2)(c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C15H12Cl3F2N3O3/c1-14(25-13(20)12(18)19)6-24-15(26-14,5-11-21-7-22-23-11)9-3-2-8(16)4-10(9)17/h2-4,7H,5-6H2,1H3,(H,21,22,23)
InChIKeyDSQFRYWXKSYRFI-UHFFFAOYSA-N
MW426.63 g/mol
LogP4.59
Rot. Bonds5

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

5-[[4-(2-chloro-1,2-difluoroethenoxy)-2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole (PubChem CID 154479233) has the molecular formula C15H12Cl3F2N3O3 and a molecular weight of 426.63 g/mol. Its IUPAC name is 5-[[4-(2-chloro-1,2-difluoroethenoxy)-2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[[4-(2-chloro-1,2-difluoroethenoxy)-2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole
PubChem CID154479233
Molecular FormulaC15H12Cl3F2N3O3
Molecular Weight426.63 g/mol
Exact Mass424.99
IUPAC Name5-[[4-(2-chloro-1,2-difluoroethenoxy)-2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole
SMILESCC1(OC(F)=C(F)Cl)COC(Cc2ncn[nH]2)(c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C15H12Cl3F2N3O3/c1-14(25-13(20)12(18)19)6-24-15(26-14,5-11-21-7-22-23-11)9-3-2-8(16)4-10(9)17/h2-4,7H,5-6H2,1H3,(H,21,22,23)
InChIKeyDSQFRYWXKSYRFI-UHFFFAOYSA-N
XLogP4.59
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-chloro-1,2-difluoroethenoxy)-2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[[4-(2-chloro-1,2-difluoroethenoxy)-2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole (CID 154479233) is 5-[[4-(2-chloro-1,2-difluoroethenoxy)-2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[[4-(2-chloro-1,2-difluoroethenoxy)-2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[[4-(2-chloro-1,2-difluoroethenoxy)-2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole is CC1(OC(F)=C(F)Cl)COC(Cc2ncn[nH]2)(c2ccc(Cl)cc2Cl)O1.
What is the InChIKey of 5-[[4-(2-chloro-1,2-difluoroethenoxy)-2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole?
The InChIKey is DSQFRYWXKSYRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3F2N3O3/c1-14(25-13(20)12(18)19)6-24-15(26-14,5-11-21-7-22-23-11)9-3-2-8(16)4-10(9)17/h2-4,7H,5-6H2,1H3,(H,21,22,23).
What are the key properties of 5-[[4-(2-chloro-1,2-difluoroethenoxy)-2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole?
5-[[4-(2-chloro-1,2-difluoroethenoxy)-2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole has a molecular weight of 426.63 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-chloro-1,2-difluoroethenoxy)-2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 154479233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).