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

C9H9Cl2N7O2 — CID 56642914

IUPAC3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCl.Nn1cnnc1N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8ClN7O2.ClH/c10-7-2-1-6(3-8(7)17(18)19)4-12-14-9-15-13-5-16(9)11;/h1-5H,11H2,(H,14,15);1H/b12-4+;
InChIKeyWZTQXPNLXCKPCD-AQCBZIOHSA-N
MW318.12 g/mol
LogP1.42
Rot. Bonds4

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

3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride (PubChem CID 56642914) has the molecular formula C9H9Cl2N7O2 and a molecular weight of 318.12 g/mol. Its IUPAC name is 3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride.

Molecular Properties

Compound Name3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
PubChem CID56642914
Molecular FormulaC9H9Cl2N7O2
Molecular Weight318.12 g/mol
Exact Mass317.02
IUPAC Name3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCl.Nn1cnnc1N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8ClN7O2.ClH/c10-7-2-1-6(3-8(7)17(18)19)4-12-14-9-15-13-5-16(9)11;/h1-5H,11H2,(H,14,15);1H/b12-4+;
InChIKeyWZTQXPNLXCKPCD-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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Related Compounds

4-(3-Nitrobenzylideneamino)-4H-1,2,4-triazole
CID 6858420
2,4-dichloro-5-nitrobenzaldehyde (4-amino-4H-1,2,4-triazol-3-yl)hydrazone
CID 9585821
N~1~-[(Z)-(4-chloro-3-nitrophenyl)methylidene]-1H-tetrazole-1,5-diamine
CID 5455832
N-[(E)-(2-chloro-5-nitrophenyl)methylidene]-4H-1,2,4-triazol-4-amine
CID 6861205
1-(3-Nitrophenyl)-N-(4H-1,2,4-triazol-4-yl)methanimine
CID 251877
(4-Chloro-3-nitro-benzylidene)-(3,5-dimethyl-[1,2,4]triazol-4-yl)-amine
CID 5347626
4-chloro-3-nitrobenzaldehyde (4-amino-4H-1,2,4-triazol-3-yl)hydrazone
CID 9626543
CID 1232797
CID 1232797
1-(4-chloro-3-nitrophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
CID 1733559
CID 2844505
CID 2844505
3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 3578469
(Z)-1-(4-chloro-3-nitrophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
CID 5568832

Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The IUPAC name of 3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride (CID 56642914) is 3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride.
What is the SMILES notation for 3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The canonical SMILES for 3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride is Cl.Nn1cnnc1N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The InChIKey is WZTQXPNLXCKPCD-AQCBZIOHSA-N. The full InChI is InChI=1S/C9H8ClN7O2.ClH/c10-7-2-1-6(3-8(7)17(18)19)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)-(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
3-N-[(E)-(4-chloro-3-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)-(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride is sourced from PubChem (CID 56642914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).