4-[[4-amino-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile

C16H10Cl3N7 — CID 505492

IUPAC4-[[4-amino-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(N)nc(Nc3c(Cl)cc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C16H10Cl3N7/c17-9-5-11(18)13(12(19)6-9)23-16-25-14(21)24-15(26-16)22-10-3-1-8(7-20)2-4-10/h1-6H,(H4,21,22,23,24,25,26)
InChIKeyOCALIOIIQBPSDV-UHFFFAOYSA-N
MW406.66 g/mol
LogP4.77
Rot. Bonds4

About 4-[[4-amino-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile

4-[[4-amino-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 505492) has the molecular formula C16H10Cl3N7 and a molecular weight of 406.66 g/mol. Its IUPAC name is 4-[[4-amino-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID505492
Molecular FormulaC16H10Cl3N7
Molecular Weight406.66 g/mol
Exact Mass405.01
IUPAC Name4-[[4-amino-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(N)nc(Nc3c(Cl)cc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C16H10Cl3N7/c17-9-5-11(18)13(12(19)6-9)23-16-25-14(21)24-15(26-16)22-10-3-1-8(7-20)2-4-10/h1-6H,(H4,21,22,23,24,25,26)
InChIKeyOCALIOIIQBPSDV-UHFFFAOYSA-N
XLogP4.77
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.66
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 505492) is 4-[[4-amino-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nc(N)nc(Nc3c(Cl)cc(Cl)cc3Cl)n2)cc1.
What is the InChIKey of 4-[[4-amino-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is OCALIOIIQBPSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3N7/c17-9-5-11(18)13(12(19)6-9)23-16-25-14(21)24-15(26-16)22-10-3-1-8(7-20)2-4-10/h1-6H,(H4,21,22,23,24,25,26).
What are the key properties of 4-[[4-amino-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-amino-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 406.66 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 505492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).