1-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-(3-triethoxysilylpropyl)urea

C21H27Cl6N5O4Si — CID 59002407

IUPAC1-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-(3-triethoxysilylpropyl)urea
SMILESCCO[Si](CCCNC(=O)Nc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1)(OCC)OCC
InChIInChI=1S/C21H27Cl6N5O4Si/c1-4-34-37(35-5-2,36-6-3)13-7-12-28-19(33)29-15-10-8-14(9-11-15)16-30-17(20(22,23)24)32-18(31-16)21(25,26)27/h8-11H,4-7,12-13H2,1-3H3,(H2,28,29,33)
InChIKeyRAASOJSOSDVNJE-UHFFFAOYSA-N
MW654.28 g/mol
LogP6.75
Rot. Bonds12

About 1-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-(3-triethoxysilylpropyl)urea

1-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-(3-triethoxysilylpropyl)urea (PubChem CID 59002407) has the molecular formula C21H27Cl6N5O4Si and a molecular weight of 654.28 g/mol. Its IUPAC name is 1-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-(3-triethoxysilylpropyl)urea.

Molecular Properties

Compound Name1-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-(3-triethoxysilylpropyl)urea
PubChem CID59002407
Molecular FormulaC21H27Cl6N5O4Si
Molecular Weight654.28 g/mol
Exact Mass651.00
IUPAC Name1-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-(3-triethoxysilylpropyl)urea
SMILESCCO[Si](CCCNC(=O)Nc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1)(OCC)OCC
InChIInChI=1S/C21H27Cl6N5O4Si/c1-4-34-37(35-5-2,36-6-3)13-7-12-28-19(33)29-15-10-8-14(9-11-15)16-30-17(20(22,23)24)32-18(31-16)21(25,26)27/h8-11H,4-7,12-13H2,1-3H3,(H2,28,29,33)
InChIKeyRAASOJSOSDVNJE-UHFFFAOYSA-N
XLogP6.75
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.28
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-(3-triethoxysilylpropylcarbamoylamino)-N-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]benzamide
CID 155657712
1-(4-sulfamoylphenyl)-3-(3-triethoxysilylpropyl)urea
CID 102277551
2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetate
CID 58871446
2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetic acid
CID 58871447
N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-chloropropanamide
CID 15001923
1-(3-triethoxysilylpropyl)-3-[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]urea
CID 87657796
1-[6-(methoxymethoxy)-5-[2-(methoxymethoxy)-6-(3-triethoxysilylpropylcarbamoylamino)naphthalen-1-yl]naphthalen-2-yl]-3-(3-triethoxysilylpropyl)urea
CID 25031392
1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea
CID 59228635
N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide;hexylazanide;oxocobalt
CID 89331044
1-octyl-3-(3-triethoxysilylpropyl)urea
CID 102048521
N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]acetamide;2-[(E)-but-2-en-2-yl]-5-(trichloromethyl)-1,3,4-oxadiazole
CID 91522070
1-[2-(4-chlorophenyl)ethyl]-3-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 50778245

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-(3-triethoxysilylpropyl)urea?
The IUPAC name of 1-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-(3-triethoxysilylpropyl)urea (CID 59002407) is 1-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-(3-triethoxysilylpropyl)urea.
What is the SMILES notation for 1-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-(3-triethoxysilylpropyl)urea?
The canonical SMILES for 1-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-(3-triethoxysilylpropyl)urea is CCO[Si](CCCNC(=O)Nc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1)(OCC)OCC.
What is the InChIKey of 1-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-(3-triethoxysilylpropyl)urea?
The InChIKey is RAASOJSOSDVNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl6N5O4Si/c1-4-34-37(35-5-2,36-6-3)13-7-12-28-19(33)29-15-10-8-14(9-11-15)16-30-17(20(22,23)24)32-18(31-16)21(25,26)27/h8-11H,4-7,12-13H2,1-3H3,(H2,28,29,33).
What are the key properties of 1-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-(3-triethoxysilylpropyl)urea?
1-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-(3-triethoxysilylpropyl)urea has a molecular weight of 654.28 g/mol, XLogP of 6.75, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-(3-triethoxysilylpropyl)urea is sourced from PubChem (CID 59002407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).