3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride

C9H9Cl3N6 — CID 56642887

IUPAC3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCl.Nn1cnnc1N/N=C/c1cccc(Cl)c1Cl
InChIInChI=1S/C9H8Cl2N6.ClH/c10-7-3-1-2-6(8(7)11)4-13-15-9-16-14-5-17(9)12;/h1-5H,12H2,(H,15,16);1H/b13-4+;
InChIKeyLLLJOWDTLKKXNP-GAYQJXMFSA-N
MW307.57 g/mol
LogP2.17
Rot. Bonds3

About 3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride

3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride (PubChem CID 56642887) has the molecular formula C9H9Cl3N6 and a molecular weight of 307.57 g/mol. Its IUPAC name is 3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride.

Molecular Properties

Compound Name3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
PubChem CID56642887
Molecular FormulaC9H9Cl3N6
Molecular Weight307.57 g/mol
Exact Mass306.00
IUPAC Name3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCl.Nn1cnnc1N/N=C/c1cccc(Cl)c1Cl
InChIInChI=1S/C9H8Cl2N6.ClH/c10-7-3-1-2-6(8(7)11)4-13-15-9-16-14-5-17(9)12;/h1-5H,12H2,(H,15,16);1H/b13-4+;
InChIKeyLLLJOWDTLKKXNP-GAYQJXMFSA-N
XLogP2.17
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.57
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The IUPAC name of 3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride (CID 56642887) is 3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride.
What is the SMILES notation for 3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The canonical SMILES for 3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride is Cl.Nn1cnnc1N/N=C/c1cccc(Cl)c1Cl.
What is the InChIKey of 3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The InChIKey is LLLJOWDTLKKXNP-GAYQJXMFSA-N. The full InChI is InChI=1S/C9H8Cl2N6.ClH/c10-7-3-1-2-6(8(7)11)4-13-15-9-16-14-5-17(9)12;/h1-5H,12H2,(H,15,16);1H/b13-4+;.
What are the key properties of 3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride has a molecular weight of 307.57 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride is sourced from PubChem (CID 56642887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).