3-N-[(2,4-dichloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine

C9H7Cl2N7O2 — CID 2844505

IUPAC3-N-[(2,4-dichloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESNn1cnnc1NN=Cc1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C9H7Cl2N7O2/c10-6-2-7(11)8(18(19)20)1-5(6)3-13-15-9-16-14-4-17(9)12/h1-4H,12H2,(H,15,16)
InChIKeyBVAASXBABQMVSH-UHFFFAOYSA-N
MW316.11 g/mol
LogP1.65
Rot. Bonds4

About 3-N-[(2,4-dichloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine

3-N-[(2,4-dichloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine (PubChem CID 2844505) has the molecular formula C9H7Cl2N7O2 and a molecular weight of 316.11 g/mol. Its IUPAC name is 3-N-[(2,4-dichloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[(2,4-dichloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
PubChem CID2844505
Molecular FormulaC9H7Cl2N7O2
Molecular Weight316.11 g/mol
Exact Mass315.00
IUPAC Name3-N-[(2,4-dichloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESNn1cnnc1NN=Cc1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C9H7Cl2N7O2/c10-6-2-7(11)8(18(19)20)1-5(6)3-13-15-9-16-14-4-17(9)12/h1-4H,12H2,(H,15,16)
InChIKeyBVAASXBABQMVSH-UHFFFAOYSA-N
XLogP1.65
TPSA124.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.11
LogP ≤ 51.65
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-[(2,4-dichloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine with MolForge

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

Launch Full Analysis

Related Compounds

2,4-dichloro-5-nitrobenzaldehyde (4-amino-4H-1,2,4-triazol-3-yl)hydrazone
CID 9585821
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
4-chloro-3-nitrobenzaldehyde (4-amino-4H-1,2,4-triazol-3-yl)hydrazone
CID 9626543
3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 3578469
3-N-[(Z)-(2,4-dichloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 5721548
2-(5-amino-1H-tetrazol-1-yl)-N'-[(E)-(2,4-dichloro-5-nitrophenyl)methylidene]acetohydrazide
CID 6877017
2-chloro-5-nitrobenzaldehyde (4-amino-5-methyl-4H-1,2,4-triazol-3-yl)hydrazone
CID 9585808
3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine chloride
CID 53347861
3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 126460306
3-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 126460616
4-({4-chloro-3-nitrobenzylidene}amino)-4H-1,2,4-triazole
CID 6858725

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2,4-dichloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 3-N-[(2,4-dichloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine (CID 2844505) is 3-N-[(2,4-dichloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 3-N-[(2,4-dichloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 3-N-[(2,4-dichloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is Nn1cnnc1NN=Cc1cc([N+](=O)[O-])c(Cl)cc1Cl.
What is the InChIKey of 3-N-[(2,4-dichloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The InChIKey is BVAASXBABQMVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N7O2/c10-6-2-7(11)8(18(19)20)1-5(6)3-13-15-9-16-14-4-17(9)12/h1-4H,12H2,(H,15,16).
What are the key properties of 3-N-[(2,4-dichloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
3-N-[(2,4-dichloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine has a molecular weight of 316.11 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2,4-dichloro-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 2844505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).