2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine

C17H15Cl2N9 — CID 56638568

IUPAC2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine
SMILESCN(c1ccc(/N=N/c2ccc(N=C(N)N)cc2)cc1)c1nc(Cl)nc(Cl)n1
InChIInChI=1S/C17H15Cl2N9/c1-28(17-24-14(18)23-15(19)25-17)13-8-6-12(7-9-13)27-26-11-4-2-10(3-5-11)22-16(20)21/h2-9H,1H3,(H4,20,21,22)/b27-26+
InChIKeyNGPZHXTXUHFPBD-CYYJNZCTSA-N
MW416.28 g/mol
LogP4.27
Rot. Bonds5

About 2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine

2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine (PubChem CID 56638568) has the molecular formula C17H15Cl2N9 and a molecular weight of 416.28 g/mol. Its IUPAC name is 2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine.

Molecular Properties

Compound Name2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine
PubChem CID56638568
Molecular FormulaC17H15Cl2N9
Molecular Weight416.28 g/mol
Exact Mass415.08
IUPAC Name2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine
SMILESCN(c1ccc(/N=N/c2ccc(N=C(N)N)cc2)cc1)c1nc(Cl)nc(Cl)n1
InChIInChI=1S/C17H15Cl2N9/c1-28(17-24-14(18)23-15(19)25-17)13-8-6-12(7-9-13)27-26-11-4-2-10(3-5-11)22-16(20)21/h2-9H,1H3,(H4,20,21,22)/b27-26+
InChIKeyNGPZHXTXUHFPBD-CYYJNZCTSA-N
XLogP4.27
TPSA131.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine?
The IUPAC name of 2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine (CID 56638568) is 2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine.
What is the SMILES notation for 2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine?
The canonical SMILES for 2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine is CN(c1ccc(/N=N/c2ccc(N=C(N)N)cc2)cc1)c1nc(Cl)nc(Cl)n1.
What is the InChIKey of 2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine?
The InChIKey is NGPZHXTXUHFPBD-CYYJNZCTSA-N. The full InChI is InChI=1S/C17H15Cl2N9/c1-28(17-24-14(18)23-15(19)25-17)13-8-6-12(7-9-13)27-26-11-4-2-10(3-5-11)22-16(20)21/h2-9H,1H3,(H4,20,21,22)/b27-26+.
What are the key properties of 2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine?
2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine has a molecular weight of 416.28 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine is sourced from PubChem (CID 56638568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).