1,3,5-tris(4-chlorophenyl)tetrazinane

C20H17Cl3N4 — CID 173003387

IUPAC1,3,5-tris(4-chlorophenyl)tetrazinane
SMILESClc1ccc(C2CN(c3ccc(Cl)cc3)NN(c3ccc(Cl)cc3)N2)cc1
InChIInChI=1S/C20H17Cl3N4/c21-15-3-1-14(2-4-15)20-13-26(18-9-5-16(22)6-10-18)25-27(24-20)19-11-7-17(23)8-12-19/h1-12,20,24-25H,13H2
InChIKeyWRLHEEJJWGJPNS-UHFFFAOYSA-N
MW419.74 g/mol
LogP5.64
Rot. Bonds3

About 1,3,5-tris(4-chlorophenyl)tetrazinane

1,3,5-tris(4-chlorophenyl)tetrazinane (PubChem CID 173003387) has the molecular formula C20H17Cl3N4 and a molecular weight of 419.74 g/mol. Its IUPAC name is 1,3,5-tris(4-chlorophenyl)tetrazinane.

Molecular Properties

Compound Name1,3,5-tris(4-chlorophenyl)tetrazinane
PubChem CID173003387
Molecular FormulaC20H17Cl3N4
Molecular Weight419.74 g/mol
Exact Mass418.05
IUPAC Name1,3,5-tris(4-chlorophenyl)tetrazinane
SMILESClc1ccc(C2CN(c3ccc(Cl)cc3)NN(c3ccc(Cl)cc3)N2)cc1
InChIInChI=1S/C20H17Cl3N4/c21-15-3-1-14(2-4-15)20-13-26(18-9-5-16(22)6-10-18)25-27(24-20)19-11-7-17(23)8-12-19/h1-12,20,24-25H,13H2
InChIKeyWRLHEEJJWGJPNS-UHFFFAOYSA-N
XLogP5.64
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.74
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)-2-methylpyrazolidin-3-one
CID 59098195
4-bromo-1-(4-chlorophenyl)pyrazolidin-3-one
CID 140764047
3-(4-chlorophenyl)-1-phenylpiperazine
CID 68577139
(3S,4R)-1-(4-chlorophenyl)pyrrolidine-3,4-diol
CID 95562583
1-(4-chlorophenyl)-1,2,4-triazolidine
CID 22123541
(4S)-4-(4-chlorophenyl)azetidine-2-thione
CID 102306093
6-(4-chlorophenyl)-4-methyl-1,2,4-triazinan-3-one
CID 22248788
3-(4-chlorophenyl)azetidine-1-carboxamide
CID 20744165
1-(4-chlorophenyl)-3,5-dimethylpiperazine
CID 22633049
(2S)-2-(4-chlorophenyl)pyrrolidine
CID 7009380
(3R)-3-(4-chlorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
CID 134962236
2-(4-chlorophenyl)-5-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 156600979

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(4-chlorophenyl)tetrazinane?
The IUPAC name of 1,3,5-tris(4-chlorophenyl)tetrazinane (CID 173003387) is 1,3,5-tris(4-chlorophenyl)tetrazinane.
What is the SMILES notation for 1,3,5-tris(4-chlorophenyl)tetrazinane?
The canonical SMILES for 1,3,5-tris(4-chlorophenyl)tetrazinane is Clc1ccc(C2CN(c3ccc(Cl)cc3)NN(c3ccc(Cl)cc3)N2)cc1.
What is the InChIKey of 1,3,5-tris(4-chlorophenyl)tetrazinane?
The InChIKey is WRLHEEJJWGJPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N4/c21-15-3-1-14(2-4-15)20-13-26(18-9-5-16(22)6-10-18)25-27(24-20)19-11-7-17(23)8-12-19/h1-12,20,24-25H,13H2.
What are the key properties of 1,3,5-tris(4-chlorophenyl)tetrazinane?
1,3,5-tris(4-chlorophenyl)tetrazinane has a molecular weight of 419.74 g/mol, XLogP of 5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(4-chlorophenyl)tetrazinane is sourced from PubChem (CID 173003387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).