1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate

C14H16ClN3O7 — CID 70607194

IUPAC1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate
SMILESClc1ccc(C2(Cn3cncn3)OCCO2)cc1.O.O=C(O)C(=O)O
InChIInChI=1S/C12H12ClN3O2.C2H2O4.H2O/c13-11-3-1-10(2-4-11)12(17-5-6-18-12)7-16-9-14-8-15-16;3-1(4)2(5)6;/h1-4,8-9H,5-7H2;(H,3,4)(H,5,6);1H2
InChIKeyWCLQZAJFILBZJD-UHFFFAOYSA-N
MW373.75 g/mol
LogP0.16
Rot. Bonds3

About 1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate

1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate (PubChem CID 70607194) has the molecular formula C14H16ClN3O7 and a molecular weight of 373.75 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate.

Molecular Properties

Compound Name1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate
PubChem CID70607194
Molecular FormulaC14H16ClN3O7
Molecular Weight373.75 g/mol
Exact Mass373.07
IUPAC Name1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate
SMILESClc1ccc(C2(Cn3cncn3)OCCO2)cc1.O.O=C(O)C(=O)O
InChIInChI=1S/C12H12ClN3O2.C2H2O4.H2O/c13-11-3-1-10(2-4-11)12(17-5-6-18-12)7-16-9-14-8-15-16;3-1(4)2(5)6;/h1-4,8-9H,5-7H2;(H,3,4)(H,5,6);1H2
InChIKeyWCLQZAJFILBZJD-UHFFFAOYSA-N
XLogP0.16
TPSA155.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.75
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;sulfuric acid
CID 70607270
[(2R,4S)-2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol
CID 10380776
1-[[2-(4-chlorophenyl)-4,4-dimethyloxolan-2-yl]methyl]-1,2,4-triazole
CID 13235855
2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-4-oxaspiro[2.3]hexan-5-one
CID 139744425
1-[[2-(4-chlorophenyl)-4-methyloxolan-2-yl]methyl]-1,2,4-triazole
CID 13235828
1-[(2-phenyl-1,3-dioxol-2-yl)methyl]-1,2,4-triazole
CID 156783536
carbonic acid;1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 121295152
[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 21281912
1-[[1-(4-chlorophenyl)-3H-2-benzofuran-1-yl]methyl]-1,2,4-triazole;hydrochloride
CID 10472909
1-[2-[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]ethyl]-1,2,4-triazole
CID 70424591
1-[[2-(4-chlorophenyl)-4-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 71602518
1-[[4-(4-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole;copper;hydrochloride
CID 70536416

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate?
The IUPAC name of 1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate (CID 70607194) is 1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate.
What is the SMILES notation for 1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate?
The canonical SMILES for 1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate is Clc1ccc(C2(Cn3cncn3)OCCO2)cc1.O.O=C(O)C(=O)O.
What is the InChIKey of 1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate?
The InChIKey is WCLQZAJFILBZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2.C2H2O4.H2O/c13-11-3-1-10(2-4-11)12(17-5-6-18-12)7-16-9-14-8-15-16;3-1(4)2(5)6;/h1-4,8-9H,5-7H2;(H,3,4)(H,5,6);1H2.
What are the key properties of 1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate?
1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate has a molecular weight of 373.75 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate is sourced from PubChem (CID 70607194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).