1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide

C27H27Cl5N6O4 — CID 155128310

IUPAC1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
SMILESCCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1
InChIInChI=1S/C15H16Cl3N3O2.C12H11Cl2N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18;13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h3,5,8-10H,2,4,6-7H2,1H3;1-2,5,7-8H,3-4,6H2
InChIKeyHBIWIUUHEIIMAT-UHFFFAOYSA-N
MW676.82 g/mol
LogP7.09
Rot. Bonds9

About 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide

1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide (PubChem CID 155128310) has the molecular formula C27H27Cl5N6O4 and a molecular weight of 676.82 g/mol. Its IUPAC name is 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide.

Molecular Properties

Compound Name1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
PubChem CID155128310
Molecular FormulaC27H27Cl5N6O4
Molecular Weight676.82 g/mol
Exact Mass674.05
IUPAC Name1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
SMILESCCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1
InChIInChI=1S/C15H16Cl3N3O2.C12H11Cl2N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18;13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h3,5,8-10H,2,4,6-7H2,1H3;1-2,5,7-8H,3-4,6H2
InChIKeyHBIWIUUHEIIMAT-UHFFFAOYSA-N
XLogP7.09
TPSA96.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide with MolForge

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Related Compounds

[3,5-dichloro-2-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenyl]chloranium
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CID 70525938
2-amino-2-methylpropanoic acid;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 68991935
2-[2-(2-hydroxyethoxy)ethoxy]ethanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 70468782
bis(1H-imidazol-2-yl)methanone;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 70342778
1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;sulfuric acid
CID 70607270
prop-2-enylbenzene;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 173159544
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CID 173012930
1,9,10,11,12,12-hexachloro-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 87409963
N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;1-(1-trimethylsilylethoxymethyl)pyridin-4-one
CID 68826389
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 67854902
ethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 67840942

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
The IUPAC name of 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide (CID 155128310) is 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide.
What is the SMILES notation for 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
The canonical SMILES for 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide is CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1.
What is the InChIKey of 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
The InChIKey is HBIWIUUHEIIMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl3N3O2.C12H11Cl2N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18;13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h3,5,8-10H,2,4,6-7H2,1H3;1-2,5,7-8H,3-4,6H2.
What are the key properties of 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide has a molecular weight of 676.82 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide is sourced from PubChem (CID 155128310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).