1,3,5-tris(4-chloro-2-methylphenyl)triazinane

C24H24Cl3N3 — CID 21314712

IUPAC1,3,5-tris(4-chloro-2-methylphenyl)triazinane
SMILESCc1cc(Cl)ccc1C1CN(c2ccc(Cl)cc2C)NN(c2ccc(Cl)cc2C)C1
InChIInChI=1S/C24H24Cl3N3/c1-15-10-19(25)4-7-22(15)18-13-29(23-8-5-20(26)11-16(23)2)28-30(14-18)24-9-6-21(27)12-17(24)3/h4-12,18,28H,13-14H2,1-3H3
InChIKeyPQEPWRFBBHIIHO-UHFFFAOYSA-N
MW460.84 g/mol
LogP7.10
Rot. Bonds3

About 1,3,5-tris(4-chloro-2-methylphenyl)triazinane

1,3,5-tris(4-chloro-2-methylphenyl)triazinane (PubChem CID 21314712) has the molecular formula C24H24Cl3N3 and a molecular weight of 460.84 g/mol. Its IUPAC name is 1,3,5-tris(4-chloro-2-methylphenyl)triazinane.

Molecular Properties

Compound Name1,3,5-tris(4-chloro-2-methylphenyl)triazinane
PubChem CID21314712
Molecular FormulaC24H24Cl3N3
Molecular Weight460.84 g/mol
Exact Mass459.10
IUPAC Name1,3,5-tris(4-chloro-2-methylphenyl)triazinane
SMILESCc1cc(Cl)ccc1C1CN(c2ccc(Cl)cc2C)NN(c2ccc(Cl)cc2C)C1
InChIInChI=1S/C24H24Cl3N3/c1-15-10-19(25)4-7-22(15)18-13-29(23-8-5-20(26)11-16(23)2)28-30(14-18)24-9-6-21(27)12-17(24)3/h4-12,18,28H,13-14H2,1-3H3
InChIKeyPQEPWRFBBHIIHO-UHFFFAOYSA-N
XLogP7.10
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(4-chloro-2-methylphenyl)triazinane?
The IUPAC name of 1,3,5-tris(4-chloro-2-methylphenyl)triazinane (CID 21314712) is 1,3,5-tris(4-chloro-2-methylphenyl)triazinane.
What is the SMILES notation for 1,3,5-tris(4-chloro-2-methylphenyl)triazinane?
The canonical SMILES for 1,3,5-tris(4-chloro-2-methylphenyl)triazinane is Cc1cc(Cl)ccc1C1CN(c2ccc(Cl)cc2C)NN(c2ccc(Cl)cc2C)C1.
What is the InChIKey of 1,3,5-tris(4-chloro-2-methylphenyl)triazinane?
The InChIKey is PQEPWRFBBHIIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl3N3/c1-15-10-19(25)4-7-22(15)18-13-29(23-8-5-20(26)11-16(23)2)28-30(14-18)24-9-6-21(27)12-17(24)3/h4-12,18,28H,13-14H2,1-3H3.
What are the key properties of 1,3,5-tris(4-chloro-2-methylphenyl)triazinane?
1,3,5-tris(4-chloro-2-methylphenyl)triazinane has a molecular weight of 460.84 g/mol, XLogP of 7.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(4-chloro-2-methylphenyl)triazinane is sourced from PubChem (CID 21314712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).