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

C20H16Cl2N4O3S — CID 23460958

IUPAC1-[[2-(2,4-dichlorophenyl)-4-[(4-isothiocyanatophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESS=C=Nc1ccc(OCC2COC(Cn3cncn3)(c3ccc(Cl)cc3Cl)O2)cc1
InChIInChI=1S/C20H16Cl2N4O3S/c21-14-1-6-18(19(22)7-14)20(10-26-12-23-11-25-26)28-9-17(29-20)8-27-16-4-2-15(3-5-16)24-13-30/h1-7,11-12,17H,8-10H2
InChIKeyBIVLYQTTYRECPP-UHFFFAOYSA-N
MW463.35 g/mol
LogP4.67
Rot. Bonds7

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

1-[[2-(2,4-dichlorophenyl)-4-[(4-isothiocyanatophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 23460958) has the molecular formula C20H16Cl2N4O3S and a molecular weight of 463.35 g/mol. Its IUPAC name is 1-[[2-(2,4-dichlorophenyl)-4-[(4-isothiocyanatophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[2-(2,4-dichlorophenyl)-4-[(4-isothiocyanatophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID23460958
Molecular FormulaC20H16Cl2N4O3S
Molecular Weight463.35 g/mol
Exact Mass462.03
IUPAC Name1-[[2-(2,4-dichlorophenyl)-4-[(4-isothiocyanatophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESS=C=Nc1ccc(OCC2COC(Cn3cncn3)(c3ccc(Cl)cc3Cl)O2)cc1
InChIInChI=1S/C20H16Cl2N4O3S/c21-14-1-6-18(19(22)7-14)20(10-26-12-23-11-25-26)28-9-17(29-20)8-27-16-4-2-15(3-5-16)24-13-30/h1-7,11-12,17H,8-10H2
InChIKeyBIVLYQTTYRECPP-UHFFFAOYSA-N
XLogP4.67
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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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
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-[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
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-[[(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-(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
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 1-[[2-(2,4-dichlorophenyl)-4-[(4-isothiocyanatophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[2-(2,4-dichlorophenyl)-4-[(4-isothiocyanatophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (CID 23460958) is 1-[[2-(2,4-dichlorophenyl)-4-[(4-isothiocyanatophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[2-(2,4-dichlorophenyl)-4-[(4-isothiocyanatophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[2-(2,4-dichlorophenyl)-4-[(4-isothiocyanatophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is S=C=Nc1ccc(OCC2COC(Cn3cncn3)(c3ccc(Cl)cc3Cl)O2)cc1.
What is the InChIKey of 1-[[2-(2,4-dichlorophenyl)-4-[(4-isothiocyanatophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is BIVLYQTTYRECPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O3S/c21-14-1-6-18(19(22)7-14)20(10-26-12-23-11-25-26)28-9-17(29-20)8-27-16-4-2-15(3-5-16)24-13-30/h1-7,11-12,17H,8-10H2.
What are the key properties of 1-[[2-(2,4-dichlorophenyl)-4-[(4-isothiocyanatophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
1-[[2-(2,4-dichlorophenyl)-4-[(4-isothiocyanatophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 463.35 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-dichlorophenyl)-4-[(4-isothiocyanatophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 23460958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).