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

C9H8Cl2N7O2- — CID 53347861

IUPAC3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine chloride
SMILESNn1cnnc1NN=Cc1ccc(Cl)c([N+](=O)[O-])c1.[Cl-]
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/p-1
InChIKeyWZTQXPNLXCKPCD-UHFFFAOYSA-M
MW317.12 g/mol
LogP-2.00
Rot. Bonds4

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

3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine chloride (PubChem CID 53347861) has the molecular formula C9H8Cl2N7O2- and a molecular weight of 317.12 g/mol. Its IUPAC name is 3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine chloride.

Molecular Properties

Compound Name3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine chloride
PubChem CID53347861
Molecular FormulaC9H8Cl2N7O2-
Molecular Weight317.12 g/mol
Exact Mass316.01
IUPAC Name3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine chloride
SMILESNn1cnnc1NN=Cc1ccc(Cl)c([N+](=O)[O-])c1.[Cl-]
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/p-1
InChIKeyWZTQXPNLXCKPCD-UHFFFAOYSA-M
XLogP-2.00
TPSA124.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.12
LogP ≤ 5-2.00
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine chloride?
The IUPAC name of 3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine chloride (CID 53347861) is 3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine chloride.
What is the SMILES notation for 3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine chloride?
The canonical SMILES for 3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine chloride is Nn1cnnc1NN=Cc1ccc(Cl)c([N+](=O)[O-])c1.[Cl-].
What is the InChIKey of 3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine chloride?
The InChIKey is WZTQXPNLXCKPCD-UHFFFAOYSA-M. 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/p-1.
What are the key properties of 3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine chloride?
3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine chloride has a molecular weight of 317.12 g/mol, XLogP of -2.00, 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 chloride is sourced from PubChem (CID 53347861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).