3-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride

C9H9Cl2N7O2 — CID 126460616

IUPAC3-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCl.Nn1cnnc1N/N=C/c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H8ClN7O2.ClH/c10-8-2-1-7(17(18)19)3-6(8)4-12-14-9-15-13-5-16(9)11;/h1-5H,11H2,(H,14,15);1H/b12-4+;
InChIKeyZXBKOWMAPOYDQE-AQCBZIOHSA-N
MW318.12 g/mol
LogP1.42
Rot. Bonds4

About 3-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride

3-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride (PubChem CID 126460616) has the molecular formula C9H9Cl2N7O2 and a molecular weight of 318.12 g/mol. Its IUPAC name is 3-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride.

Molecular Properties

Compound Name3-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
PubChem CID126460616
Molecular FormulaC9H9Cl2N7O2
Molecular Weight318.12 g/mol
Exact Mass317.02
IUPAC Name3-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCl.Nn1cnnc1N/N=C/c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H8ClN7O2.ClH/c10-8-2-1-7(17(18)19)3-6(8)4-12-14-9-15-13-5-16(9)11;/h1-5H,11H2,(H,14,15);1H/b12-4+;
InChIKeyZXBKOWMAPOYDQE-AQCBZIOHSA-N
XLogP1.42
TPSA124.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-chloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The IUPAC name of 3-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride (CID 126460616) is 3-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride.
What is the SMILES notation for 3-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The canonical SMILES for 3-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride is Cl.Nn1cnnc1N/N=C/c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 3-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The InChIKey is ZXBKOWMAPOYDQE-AQCBZIOHSA-N. The full InChI is InChI=1S/C9H8ClN7O2.ClH/c10-8-2-1-7(17(18)19)3-6(8)4-12-14-9-15-13-5-16(9)11;/h1-5H,11H2,(H,14,15);1H/b12-4+;.
What are the key properties of 3-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
3-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride has a molecular weight of 318.12 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride is sourced from PubChem (CID 126460616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).