carbonic acid;1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

C20H19Cl2N3O6 — CID 121295152

IUPACcarbonic acid;1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESCC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1.O=C(O)O
InChIInChI=1S/C19H17Cl2N3O3.CH2O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15;2-1(3)4/h2-8,11-13H,9-10H2,1H3;(H2,2,3,4)
InChIKeyZSXTTYIOYORSOM-UHFFFAOYSA-N
MW468.29 g/mol
LogP4.89
Rot. Bonds5

About carbonic acid;1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

carbonic acid;1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 121295152) has the molecular formula C20H19Cl2N3O6 and a molecular weight of 468.29 g/mol. Its IUPAC name is carbonic acid;1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Namecarbonic acid;1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID121295152
Molecular FormulaC20H19Cl2N3O6
Molecular Weight468.29 g/mol
Exact Mass467.07
IUPAC Namecarbonic acid;1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESCC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1.O=C(O)O
InChIInChI=1S/C19H17Cl2N3O3.CH2O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15;2-1(3)4/h2-8,11-13H,9-10H2,1H3;(H2,2,3,4)
InChIKeyZSXTTYIOYORSOM-UHFFFAOYSA-N
XLogP4.89
TPSA115.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.29
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze carbonic acid;1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(2R,4S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 174889200
1-[[2-[2-chloro-4-(2,5-difluorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 66975113
1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
CID 130429853
sodium;bis(4-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);methane;nitric acid;hydroxide;hydrate
CID 161252761
1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole
CID 75201575
1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 87775049
1-[[2-(2,4-dichlorophenyl)-4-prop-1-en-2-yl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 123238324
1-[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]propan-1-ol
CID 165365570
1-[[2-(2,4-dichlorophenyl)-4-(2-methoxyethoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 15917779
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 679165
1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;2H-triazole
CID 66770205
[(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 139597492

Frequently Asked Questions

What is the IUPAC name of carbonic acid;1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of carbonic acid;1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (CID 121295152) is carbonic acid;1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for carbonic acid;1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for carbonic acid;1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1.O=C(O)O.
What is the InChIKey of carbonic acid;1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is ZSXTTYIOYORSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3.CH2O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15;2-1(3)4/h2-8,11-13H,9-10H2,1H3;(H2,2,3,4).
What are the key properties of carbonic acid;1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
carbonic acid;1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 468.29 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 121295152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).