1-[[(2R,4S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

C38H34Cl4N6O6 — CID 174889200

IUPAC1-[[(2R,4S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESC[C@H]1CO[C@](Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1.C[C@H]1CO[C@](Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1
InChIInChI=1S/2C19H17Cl2N3O3/c2*1-13-9-25-19(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/h2*2-8,11-13H,9-10H2,1H3/t2*13-,19-/m00/s1
InChIKeyAPTPTJALOJDXNQ-GRYYLGFNSA-N
MW812.54 g/mol
LogP9.33
Rot. Bonds10

About 1-[[(2R,4S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

1-[[(2R,4S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 174889200) has the molecular formula C38H34Cl4N6O6 and a molecular weight of 812.54 g/mol. Its IUPAC name is 1-[[(2R,4S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2R,4S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID174889200
Molecular FormulaC38H34Cl4N6O6
Molecular Weight812.54 g/mol
Exact Mass810.13
IUPAC Name1-[[(2R,4S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESC[C@H]1CO[C@](Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1.C[C@H]1CO[C@](Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1
InChIInChI=1S/2C19H17Cl2N3O3/c2*1-13-9-25-19(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/h2*2-8,11-13H,9-10H2,1H3/t2*13-,19-/m00/s1
InChIKeyAPTPTJALOJDXNQ-GRYYLGFNSA-N
XLogP9.33
TPSA116.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.54
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 1-[[(2R,4S)-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

carbonic acid;1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 121295152
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]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 N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
CID 130429853
1-[[2-(2,4-dichlorophenyl)-4-prop-1-en-2-yl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 123238324
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 679165
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-(2,4-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-[[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-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 1-[[(2R,4S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(2R,4S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (CID 174889200) is 1-[[(2R,4S)-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 1-[[(2R,4S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(2R,4S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is C[C@H]1CO[C@](Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1.C[C@H]1CO[C@](Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1.
What is the InChIKey of 1-[[(2R,4S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is APTPTJALOJDXNQ-GRYYLGFNSA-N. The full InChI is InChI=1S/2C19H17Cl2N3O3/c2*1-13-9-25-19(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/h2*2-8,11-13H,9-10H2,1H3/t2*13-,19-/m00/s1.
What are the key properties of 1-[[(2R,4S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
1-[[(2R,4S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 812.54 g/mol, XLogP of 9.33, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 174889200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).