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

C20H15Cl9N6O2 — CID 91522070

IUPACN-[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
SMILESC/C=C(\C)c1nnc(C(Cl)(Cl)Cl)o1.CC(=O)Nc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C13H8Cl6N4O.C7H7Cl3N2O/c1-6(24)20-8-4-2-7(3-5-8)9-21-10(12(14,15)16)23-11(22-9)13(17,18)19;1-3-4(2)5-11-12-6(13-5)7(8,9)10/h2-5H,1H3,(H,20,24);3H,1-2H3/b;4-3+
InChIKeyGGQSOTUUIQGHOF-SCBDLNNBSA-N
MW690.46 g/mol
LogP8.47
Rot. Bonds3

About 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

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 (PubChem CID 91522070) has the molecular formula C20H15Cl9N6O2 and a molecular weight of 690.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID91522070
Molecular FormulaC20H15Cl9N6O2
Molecular Weight690.46 g/mol
Exact Mass685.85
IUPAC NameN-[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
SMILESC/C=C(\C)c1nnc(C(Cl)(Cl)Cl)o1.CC(=O)Nc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C13H8Cl6N4O.C7H7Cl3N2O/c1-6(24)20-8-4-2-7(3-5-8)9-21-10(12(14,15)16)23-11(22-9)13(17,18)19;1-3-4(2)5-11-12-6(13-5)7(8,9)10/h2-5H,1H3,(H,20,24);3H,1-2H3/b;4-3+
InChIKeyGGQSOTUUIQGHOF-SCBDLNNBSA-N
XLogP8.47
TPSA106.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.46
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-chloropropanamide
CID 15001923
1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone
CID 58875675
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 19847727
2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(3-hydroxy-2-oxobutyl)anilino]acetaldehyde
CID 89010035
N-(4-acetamidophenyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110392173
methyl 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
CID 14572905
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-dimethylaniline
CID 1005177
N-(4-acetamidophenyl)-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 110392922
4-hexoxy-N-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide
CID 59816434
N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785
4-acetylbenzonitrile;methane;2-methyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone
CID 158128134
4-hydroxybenzamide;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 87919709

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(\C)c1nnc(C(Cl)(Cl)Cl)o1.CC(=O)Nc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of 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?
The InChIKey is GGQSOTUUIQGHOF-SCBDLNNBSA-N. The full InChI is InChI=1S/C13H8Cl6N4O.C7H7Cl3N2O/c1-6(24)20-8-4-2-7(3-5-8)9-21-10(12(14,15)16)23-11(22-9)13(17,18)19;1-3-4(2)5-11-12-6(13-5)7(8,9)10/h2-5H,1H3,(H,20,24);3H,1-2H3/b;4-3+.
What are the key properties of 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?
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 has a molecular weight of 690.46 g/mol, XLogP of 8.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91522070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).