1,3,5-tris[(6-chloro-3-pyridinyl)methyl]triazinane

C21H21Cl3N6 — CID 87655819

IUPAC1,3,5-tris[(6-chloro-3-pyridinyl)methyl]triazinane
SMILESClc1ccc(CC2CN(Cc3ccc(Cl)nc3)NN(Cc3ccc(Cl)nc3)C2)cn1
InChIInChI=1S/C21H21Cl3N6/c22-19-4-1-15(8-25-19)7-18-13-29(11-16-2-5-20(23)26-9-16)28-30(14-18)12-17-3-6-21(24)27-10-17/h1-6,8-10,18,28H,7,11-14H2
InChIKeyCBWVVQXIVQQBCW-UHFFFAOYSA-N
MW463.80 g/mol
LogP4.43
Rot. Bonds6

About 1,3,5-tris[(6-chloro-3-pyridinyl)methyl]triazinane

1,3,5-tris[(6-chloro-3-pyridinyl)methyl]triazinane (PubChem CID 87655819) has the molecular formula C21H21Cl3N6 and a molecular weight of 463.80 g/mol. Its IUPAC name is 1,3,5-tris[(6-chloro-3-pyridinyl)methyl]triazinane.

Molecular Properties

Compound Name1,3,5-tris[(6-chloro-3-pyridinyl)methyl]triazinane
PubChem CID87655819
Molecular FormulaC21H21Cl3N6
Molecular Weight463.80 g/mol
Exact Mass462.09
IUPAC Name1,3,5-tris[(6-chloro-3-pyridinyl)methyl]triazinane
SMILESClc1ccc(CC2CN(Cc3ccc(Cl)nc3)NN(Cc3ccc(Cl)nc3)C2)cn1
InChIInChI=1S/C21H21Cl3N6/c22-19-4-1-15(8-25-19)7-18-13-29(11-16-2-5-20(23)26-9-16)28-30(14-18)12-17-3-6-21(24)27-10-17/h1-6,8-10,18,28H,7,11-14H2
InChIKeyCBWVVQXIVQQBCW-UHFFFAOYSA-N
XLogP4.43
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.80
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[(6-chloro-3-pyridinyl)methyl]triazinane?
The IUPAC name of 1,3,5-tris[(6-chloro-3-pyridinyl)methyl]triazinane (CID 87655819) is 1,3,5-tris[(6-chloro-3-pyridinyl)methyl]triazinane.
What is the SMILES notation for 1,3,5-tris[(6-chloro-3-pyridinyl)methyl]triazinane?
The canonical SMILES for 1,3,5-tris[(6-chloro-3-pyridinyl)methyl]triazinane is Clc1ccc(CC2CN(Cc3ccc(Cl)nc3)NN(Cc3ccc(Cl)nc3)C2)cn1.
What is the InChIKey of 1,3,5-tris[(6-chloro-3-pyridinyl)methyl]triazinane?
The InChIKey is CBWVVQXIVQQBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N6/c22-19-4-1-15(8-25-19)7-18-13-29(11-16-2-5-20(23)26-9-16)28-30(14-18)12-17-3-6-21(24)27-10-17/h1-6,8-10,18,28H,7,11-14H2.
What are the key properties of 1,3,5-tris[(6-chloro-3-pyridinyl)methyl]triazinane?
1,3,5-tris[(6-chloro-3-pyridinyl)methyl]triazinane has a molecular weight of 463.80 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[(6-chloro-3-pyridinyl)methyl]triazinane is sourced from PubChem (CID 87655819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).