(E)-1-(4-chloro-3-nitrophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine

C11H10ClN5O2 — CID 5347626

IUPAC(E)-1-(4-chloro-3-nitrophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
SMILESCc1nnc(C)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10ClN5O2/c1-7-14-15-8(2)16(7)13-6-9-3-4-10(12)11(5-9)17(18)19/h3-6H,1-2H3/b13-6+
InChIKeyIDHLTKKFPUKNJF-AWNIVKPZSA-N
MW279.69 g/mol
LogP2.34
Rot. Bonds3

About (E)-1-(4-chloro-3-nitrophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine

(E)-1-(4-chloro-3-nitrophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 5347626) has the molecular formula C11H10ClN5O2 and a molecular weight of 279.69 g/mol. Its IUPAC name is (E)-1-(4-chloro-3-nitrophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(4-chloro-3-nitrophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
PubChem CID5347626
Molecular FormulaC11H10ClN5O2
Molecular Weight279.69 g/mol
Exact Mass279.05
IUPAC Name(E)-1-(4-chloro-3-nitrophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
SMILESCc1nnc(C)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10ClN5O2/c1-7-14-15-8(2)16(7)13-6-9-3-4-10(12)11(5-9)17(18)19/h3-6H,1-2H3/b13-6+
InChIKeyIDHLTKKFPUKNJF-AWNIVKPZSA-N
XLogP2.34
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (E)-1-(4-chloro-3-nitrophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine 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

3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 56642914
3,5-dimethyl-N-[(1E)-(3-nitrophenyl)methylene]-4H-1,2,4-triazol-4-amine
CID 5337540
3-(2-chloro-6-fluorophenyl)-5-(2-chloro-3-nitrophenyl) 1-methyl-1H-1,2,4-triazole
CID 21463684
3-(2,4-Dichloro-5-nitrophenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazole
CID 139692719
3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-amine
CID 3847654
4-chloro-3-nitrobenzaldehyde (4-amino-4H-1,2,4-triazol-3-yl)hydrazone
CID 9626543
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine
CID 760498
1-(4-chloro-3-nitrophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
CID 1733559
3,5-dimethyl-N-[3-(2-nitrophenyl)-2-propen-1-ylidene]-4H-1,2,4-triazol-4-amine
CID 2267519
3-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 3578469
3,5-dimethyl-N-(4-nitrobenzylidene)-4H-1,2,4-triazol-4-amine
CID 5337539
(Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine
CID 5402160

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chloro-3-nitrophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(4-chloro-3-nitrophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine (CID 5347626) is (E)-1-(4-chloro-3-nitrophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(4-chloro-3-nitrophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(4-chloro-3-nitrophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine is Cc1nnc(C)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-1-(4-chloro-3-nitrophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is IDHLTKKFPUKNJF-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H10ClN5O2/c1-7-14-15-8(2)16(7)13-6-9-3-4-10(12)11(5-9)17(18)19/h3-6H,1-2H3/b13-6+.
What are the key properties of (E)-1-(4-chloro-3-nitrophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
(E)-1-(4-chloro-3-nitrophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 279.69 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloro-3-nitrophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5347626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).