5-[3-[(2S,4S)-2-(2,4-dichlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]propyl]-1-methyl-1,2,4-triazole

C23H25Cl2N3O3 — CID 10718872

IUPAC5-[3-[(2S,4S)-2-(2,4-dichlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]propyl]-1-methyl-1,2,4-triazole
SMILESCn1ncnc1CCC[C@]1(c2ccc(Cl)cc2Cl)OC[C@H](COCc2ccccc2)O1
InChIInChI=1S/C23H25Cl2N3O3/c1-28-22(26-16-27-28)8-5-11-23(20-10-9-18(24)12-21(20)25)30-15-19(31-23)14-29-13-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,16,19H,5,8,11,13-15H2,1H3/t19-,23-/m0/s1
InChIKeyDANRNJFEMXEFBD-CVDCTZTESA-N
MW462.38 g/mol
LogP4.93
Rot. Bonds9

About 5-[3-[(2S,4S)-2-(2,4-dichlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]propyl]-1-methyl-1,2,4-triazole

5-[3-[(2S,4S)-2-(2,4-dichlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]propyl]-1-methyl-1,2,4-triazole (PubChem CID 10718872) has the molecular formula C23H25Cl2N3O3 and a molecular weight of 462.38 g/mol. Its IUPAC name is 5-[3-[(2S,4S)-2-(2,4-dichlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]propyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-[(2S,4S)-2-(2,4-dichlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]propyl]-1-methyl-1,2,4-triazole
PubChem CID10718872
Molecular FormulaC23H25Cl2N3O3
Molecular Weight462.38 g/mol
Exact Mass461.13
IUPAC Name5-[3-[(2S,4S)-2-(2,4-dichlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]propyl]-1-methyl-1,2,4-triazole
SMILESCn1ncnc1CCC[C@]1(c2ccc(Cl)cc2Cl)OC[C@H](COCc2ccccc2)O1
InChIInChI=1S/C23H25Cl2N3O3/c1-28-22(26-16-27-28)8-5-11-23(20-10-9-18(24)12-21(20)25)30-15-19(31-23)14-29-13-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,16,19H,5,8,11,13-15H2,1H3/t19-,23-/m0/s1
InChIKeyDANRNJFEMXEFBD-CVDCTZTESA-N
XLogP4.93
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[(2S,4S)-2-(4-chlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 154680857
1-[[2-(2,4-dichlorophenyl)-4-(2-methoxyethoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 15917779
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54343351
1-[[2-(2,4-dichlorophenyl)-4-(3-phenylprop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 70552947
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 54370593
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 54370592
[(2S,4R)-2-(2,4-dichlorophenyl)-2-[3-(1,3-thiazol-2-yl)propyl]-1,3-dioxolan-4-yl]methanol
CID 10833202
1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 15917776
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(octoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54216423
1-[[2-(2,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid
CID 70551742
1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 21152259
1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[4-(5-propyl-1,2,4-triazol-1-yl)phenyl]piperazine
CID 12876989

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S,4S)-2-(2,4-dichlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]propyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[3-[(2S,4S)-2-(2,4-dichlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]propyl]-1-methyl-1,2,4-triazole (CID 10718872) is 5-[3-[(2S,4S)-2-(2,4-dichlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]propyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[3-[(2S,4S)-2-(2,4-dichlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]propyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[3-[(2S,4S)-2-(2,4-dichlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]propyl]-1-methyl-1,2,4-triazole is Cn1ncnc1CCC[C@]1(c2ccc(Cl)cc2Cl)OC[C@H](COCc2ccccc2)O1.
What is the InChIKey of 5-[3-[(2S,4S)-2-(2,4-dichlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]propyl]-1-methyl-1,2,4-triazole?
The InChIKey is DANRNJFEMXEFBD-CVDCTZTESA-N. The full InChI is InChI=1S/C23H25Cl2N3O3/c1-28-22(26-16-27-28)8-5-11-23(20-10-9-18(24)12-21(20)25)30-15-19(31-23)14-29-13-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,16,19H,5,8,11,13-15H2,1H3/t19-,23-/m0/s1.
What are the key properties of 5-[3-[(2S,4S)-2-(2,4-dichlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]propyl]-1-methyl-1,2,4-triazole?
5-[3-[(2S,4S)-2-(2,4-dichlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]propyl]-1-methyl-1,2,4-triazole has a molecular weight of 462.38 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2S,4S)-2-(2,4-dichlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]propyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 10718872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).