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

C9H8ClN7O2 — CID 3578469

IUPAC3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESNn1cnnc1NN=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8ClN7O2/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)
InChIKeyIBINGLNTVZLNMZ-UHFFFAOYSA-N
MW281.66 g/mol
LogP1.00
Rot. Bonds4

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

3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine (PubChem CID 3578469) has the molecular formula C9H8ClN7O2 and a molecular weight of 281.66 g/mol. Its IUPAC name is 3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
PubChem CID3578469
Molecular FormulaC9H8ClN7O2
Molecular Weight281.66 g/mol
Exact Mass281.04
IUPAC Name3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESNn1cnnc1NN=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8ClN7O2/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)
InChIKeyIBINGLNTVZLNMZ-UHFFFAOYSA-N
XLogP1.00
TPSA124.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 51.00
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
5-amino-1-({4-chloro-3-nitrobenzylidene}amino)-1H-tetraazole
CID 5455832
3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 56642914
4-[(1E)-2-(2-chloro-5-nitrophenyl)-1-azavinyl]-1,2,4-triazole
CID 6861205
(E)-1-(4-nitrophenyl)-N-(4H-1,2,4-triazol-3-yl)methanimine
CID 676571
(E)-N-(4-nitrobenzylidene)-4H-1,2,4-triazol-3-amine
CID 9585735
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
3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-amine
CID 3847654
(Z)-1-(4-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanimine
CID 5391187
4-chloro-3-nitrobenzaldehyde (4-amino-4H-1,2,4-triazol-3-yl)hydrazone
CID 9626543

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine (CID 3578469) is 3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is Nn1cnnc1NN=Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The InChIKey is IBINGLNTVZLNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN7O2/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).
What are the key properties of 3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine has a molecular weight of 281.66 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 3578469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).