1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;sulfuric acid

C12H13Cl2N3O6S — CID 70607270

IUPAC1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;sulfuric acid
SMILESClc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1.O=S(=O)(O)O
InChIInChI=1S/C12H11Cl2N3O2.H2O4S/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17;1-5(2,3)4/h1-2,5,7-8H,3-4,6H2;(H2,1,2,3,4)
InChIKeyZLUCUCBUHWVNPN-UHFFFAOYSA-N
MW398.22 g/mol
LogP1.83
Rot. Bonds3

About 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;sulfuric acid

1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;sulfuric acid (PubChem CID 70607270) has the molecular formula C12H13Cl2N3O6S and a molecular weight of 398.22 g/mol. Its IUPAC name is 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;sulfuric acid.

Molecular Properties

Compound Name1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;sulfuric acid
PubChem CID70607270
Molecular FormulaC12H13Cl2N3O6S
Molecular Weight398.22 g/mol
Exact Mass396.99
IUPAC Name1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;sulfuric acid
SMILESClc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1.O=S(=O)(O)O
InChIInChI=1S/C12H11Cl2N3O2.H2O4S/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17;1-5(2,3)4/h1-2,5,7-8H,3-4,6H2;(H2,1,2,3,4)
InChIKeyZLUCUCBUHWVNPN-UHFFFAOYSA-N
XLogP1.83
TPSA123.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]ethyl]-1,2,4-triazole
CID 70424591
1-[[2-(2,4-dichlorophenyl)-4-prop-1-en-2-yl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 123238324
[(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 139597492
1-[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]propan-1-ol
CID 165365570
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 679165
1-[[2-[2-chloro-4-(4-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 167030933
1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate
CID 70607194
1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 155128310
1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;2H-triazole
CID 66770205
1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 15917776
1-[[2-(2,4-dichlorophenyl)-4-(2-methoxyethoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 15917779
[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate
CID 22129649

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;sulfuric acid?
The IUPAC name of 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;sulfuric acid (CID 70607270) is 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;sulfuric acid.
What is the SMILES notation for 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;sulfuric acid?
The canonical SMILES for 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;sulfuric acid is Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1.O=S(=O)(O)O.
What is the InChIKey of 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;sulfuric acid?
The InChIKey is ZLUCUCBUHWVNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O2.H2O4S/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17;1-5(2,3)4/h1-2,5,7-8H,3-4,6H2;(H2,1,2,3,4).
What are the key properties of 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;sulfuric acid?
1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;sulfuric acid has a molecular weight of 398.22 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;sulfuric acid is sourced from PubChem (CID 70607270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).