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

C22H19Cl2N5O4 — CID 54165753

IUPAC2-[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
SMILESCc1nnc(-c2ccc(OC[C@@H]3CO[C@@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)o1
InChIInChI=1S/C22H19Cl2N5O4/c1-14-27-28-21(32-14)15-2-5-17(6-3-15)30-9-18-10-31-22(33-18,11-29-13-25-12-26-29)19-7-4-16(23)8-20(19)24/h2-8,12-13,18H,9-11H2,1H3/t18-,22-/m1/s1
InChIKeyORNHVBJBBMYGTO-XMSQKQJNSA-N
MW488.33 g/mol
LogP4.29
Rot. Bonds7

About 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

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 (PubChem CID 54165753) has the molecular formula C22H19Cl2N5O4 and a molecular weight of 488.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID54165753
Molecular FormulaC22H19Cl2N5O4
Molecular Weight488.33 g/mol
Exact Mass487.08
IUPAC Name2-[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
SMILESCc1nnc(-c2ccc(OC[C@@H]3CO[C@@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)o1
InChIInChI=1S/C22H19Cl2N5O4/c1-14-27-28-21(32-14)15-2-5-17(6-3-15)30-9-18-10-31-22(33-18,11-29-13-25-12-26-29)19-7-4-16(23)8-20(19)24/h2-8,12-13,18H,9-11H2,1H3/t18-,22-/m1/s1
InChIKeyORNHVBJBBMYGTO-XMSQKQJNSA-N
XLogP4.29
TPSA97.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-[[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]piperazine
CID 12854837
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
1-[[2-(2,4-dichlorophenyl)-4-(2-methoxyethoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 15917779
1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 15917776
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
[(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc(-c2ccc(OC[C@@H]3CO[C@@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)o1.
What is the InChIKey of 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?
The InChIKey is ORNHVBJBBMYGTO-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H19Cl2N5O4/c1-14-27-28-21(32-14)15-2-5-17(6-3-15)30-9-18-10-31-22(33-18,11-29-13-25-12-26-29)19-7-4-16(23)8-20(19)24/h2-8,12-13,18H,9-11H2,1H3/t18-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 488.33 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54165753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).