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

C17H16Cl3N9 — CID 173393569

IUPAC2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine;hydrochloride
SMILESCN(c1ccc(/N=N/c2ccc(N=C(N)N)cc2)cc1)c1nc(Cl)nc(Cl)n1.Cl
InChIInChI=1S/C17H15Cl2N9.ClH/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);1H/b27-26+;
InChIKeyHZRRPODSYNSJOE-JGUILPGDSA-N
MW452.74 g/mol
LogP4.69
Rot. Bonds5

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

2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine;hydrochloride (PubChem CID 173393569) has the molecular formula C17H16Cl3N9 and a molecular weight of 452.74 g/mol. Its IUPAC name is 2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine;hydrochloride
PubChem CID173393569
Molecular FormulaC17H16Cl3N9
Molecular Weight452.74 g/mol
Exact Mass451.06
IUPAC Name2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine;hydrochloride
SMILESCN(c1ccc(/N=N/c2ccc(N=C(N)N)cc2)cc1)c1nc(Cl)nc(Cl)n1.Cl
InChIInChI=1S/C17H15Cl2N9.ClH/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);1H/b27-26+;
InChIKeyHZRRPODSYNSJOE-JGUILPGDSA-N
XLogP4.69
TPSA131.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.74
LogP ≤ 54.69
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;hydrochloride?
The IUPAC name of 2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine;hydrochloride (CID 173393569) is 2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine;hydrochloride.
What is the SMILES notation for 2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine;hydrochloride?
The canonical SMILES for 2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine;hydrochloride is CN(c1ccc(/N=N/c2ccc(N=C(N)N)cc2)cc1)c1nc(Cl)nc(Cl)n1.Cl.
What is the InChIKey of 2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine;hydrochloride?
The InChIKey is HZRRPODSYNSJOE-JGUILPGDSA-N. The full InChI is InChI=1S/C17H15Cl2N9.ClH/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);1H/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;hydrochloride?
2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine;hydrochloride has a molecular weight of 452.74 g/mol, XLogP of 4.69, 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;hydrochloride is sourced from PubChem (CID 173393569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).