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

C25H21Cl2N3O3 — CID 54370593

IUPAC1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESClc1ccc([C@]2(Cn3cncn3)OC[C@H](COc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1
InChIInChI=1S/C25H21Cl2N3O3/c26-20-8-11-23(24(27)12-20)25(15-30-17-28-16-29-30)32-14-22(33-25)13-31-21-9-6-19(7-10-21)18-4-2-1-3-5-18/h1-12,16-17,22H,13-15H2/t22-,25+/m0/s1
InChIKeyUSXLGZPFYGUHJA-WIOPSUGQSA-N
MW482.37 g/mol
LogP5.60
Rot. Bonds7

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

1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 54370593) has the molecular formula C25H21Cl2N3O3 and a molecular weight of 482.37 g/mol. Its IUPAC name is 1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID54370593
Molecular FormulaC25H21Cl2N3O3
Molecular Weight482.37 g/mol
Exact Mass481.10
IUPAC Name1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESClc1ccc([C@]2(Cn3cncn3)OC[C@H](COc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1
InChIInChI=1S/C25H21Cl2N3O3/c26-20-8-11-23(24(27)12-20)25(15-30-17-28-16-29-30)32-14-22(33-25)13-31-21-9-6-19(7-10-21)18-4-2-1-3-5-18/h1-12,16-17,22H,13-15H2/t22-,25+/m0/s1
InChIKeyUSXLGZPFYGUHJA-WIOPSUGQSA-N
XLogP5.60
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.37
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 54370592
2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-1,3,4-oxadiazole
CID 54165753
1-[[2-(2,4-dichlorophenyl)-4-[(4-isothiocyanatophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 23460958
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-[[4-(3-ethylimidazol-4-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 57019811
1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
CID 12854837
1-[[2-(2,4-dichlorophenyl)-4-[[4-(3-methylpyrazol-1-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 13019865
1-amino-1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]urea
CID 70575388
1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-pyrazol-1-ylphenyl)piperazine
CID 12876934
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-[[4-(3-methylimidazol-4-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid
CID 70525356
4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate;dihydrochloride
CID 20519326
1-[[2-(2,4-dichlorophenyl)-4-(3-phenylprop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 70552947

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (CID 54370593) is 1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is Clc1ccc([C@]2(Cn3cncn3)OC[C@H](COc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1.
What is the InChIKey of 1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is USXLGZPFYGUHJA-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H21Cl2N3O3/c26-20-8-11-23(24(27)12-20)25(15-30-17-28-16-29-30)32-14-22(33-25)13-31-21-9-6-19(7-10-21)18-4-2-1-3-5-18/h1-12,16-17,22H,13-15H2/t22-,25+/m0/s1.
What are the key properties of 1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 482.37 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 54370593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).