3-(2,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene

C14H15Cl2N3 — CID 110538800

IUPAC3-(2,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
SMILESClc1ccc(C2NN=C3C4CCN(CC4)C32)c(Cl)c1
InChIInChI=1S/C14H15Cl2N3/c15-9-1-2-10(11(16)7-9)13-14-12(17-18-13)8-3-5-19(14)6-4-8/h1-2,7-8,13-14,18H,3-6H2
InChIKeyVPEUGKAAWQXSLL-UHFFFAOYSA-N
MW296.20 g/mol
LogP3.09
Rot. Bonds1

About 3-(2,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene

3-(2,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene (PubChem CID 110538800) has the molecular formula C14H15Cl2N3 and a molecular weight of 296.20 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
PubChem CID110538800
Molecular FormulaC14H15Cl2N3
Molecular Weight296.20 g/mol
Exact Mass295.06
IUPAC Name3-(2,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
SMILESClc1ccc(C2NN=C3C4CCN(CC4)C32)c(Cl)c1
InChIInChI=1S/C14H15Cl2N3/c15-9-1-2-10(11(16)7-9)13-14-12(17-18-13)8-3-5-19(14)6-4-8/h1-2,7-8,13-14,18H,3-6H2
InChIKeyVPEUGKAAWQXSLL-UHFFFAOYSA-N
XLogP3.09
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
CID 13483223
3-(3-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
CID 110539766
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
CID 110536743
4-(2,4-dichlorophenyl)piperidine-2,6-dione
CID 63156604
3-(2,4-dichlorophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione
CID 2835132
1-benzyl-3-(2,4-dichlorophenyl)pyrrolidine
CID 173052074
[3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 170548700
1,5-bis(2,4-dichlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
CID 3443240
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
5-(2,4-dichlorophenyl)-1,3-oxazolidine
CID 142653590
1-[5-(2,4-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-methylpiperazine;hydrochloride
CID 70620008
5-[2-(2,4-dichlorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one
CID 66732565

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
The IUPAC name of 3-(2,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene (CID 110538800) is 3-(2,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene is Clc1ccc(C2NN=C3C4CCN(CC4)C32)c(Cl)c1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
The InChIKey is VPEUGKAAWQXSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3/c15-9-1-2-10(11(16)7-9)13-14-12(17-18-13)8-3-5-19(14)6-4-8/h1-2,7-8,13-14,18H,3-6H2.
What are the key properties of 3-(2,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
3-(2,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene has a molecular weight of 296.20 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene is sourced from PubChem (CID 110538800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).