4-(chloromethyl)-2-(2,4-dinitrophenyl)-5-nitrotriazole

C9H5ClN6O6 — CID 5065708

IUPAC4-(chloromethyl)-2-(2,4-dinitrophenyl)-5-nitrotriazole
SMILESO=[N+]([O-])c1ccc(-n2nc(CCl)c([N+](=O)[O-])n2)c([N+](=O)[O-])c1
InChIInChI=1S/C9H5ClN6O6/c10-4-6-9(16(21)22)12-13(11-6)7-2-1-5(14(17)18)3-8(7)15(19)20/h1-3H,4H2
InChIKeyIKOUZDIMTMKFRQ-UHFFFAOYSA-N
MW328.63 g/mol
LogP1.73
Rot. Bonds5

About 4-(chloromethyl)-2-(2,4-dinitrophenyl)-5-nitrotriazole

4-(chloromethyl)-2-(2,4-dinitrophenyl)-5-nitrotriazole (PubChem CID 5065708) has the molecular formula C9H5ClN6O6 and a molecular weight of 328.63 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(2,4-dinitrophenyl)-5-nitrotriazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(2,4-dinitrophenyl)-5-nitrotriazole
PubChem CID5065708
Molecular FormulaC9H5ClN6O6
Molecular Weight328.63 g/mol
Exact Mass328.00
IUPAC Name4-(chloromethyl)-2-(2,4-dinitrophenyl)-5-nitrotriazole
SMILESO=[N+]([O-])c1ccc(-n2nc(CCl)c([N+](=O)[O-])n2)c([N+](=O)[O-])c1
InChIInChI=1S/C9H5ClN6O6/c10-4-6-9(16(21)22)12-13(11-6)7-2-1-5(14(17)18)3-8(7)15(19)20/h1-3H,4H2
InChIKeyIKOUZDIMTMKFRQ-UHFFFAOYSA-N
XLogP1.73
TPSA160.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.63
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

ethyl 3-(chloromethyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate
CID 11485026
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-(2,4-dinitrophenyl)-3,5-dinitropyrazole
CID 163214713
4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole
CID 106720668
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416
1-(2,4-dinitrophenyl)-1,4-diazepan-5-one
CID 71900709
2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol
CID 7122193
1-(2,4-dinitrophenyl)-3-N,3-N,5-N,5-N-tetramethylpyrazole-3,5-diamine
CID 15563781
3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-hydroxypropanoic acid
CID 85434662
[4-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol
CID 133313060
5-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]-1,2,4-triazole
CID 66223733

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(2,4-dinitrophenyl)-5-nitrotriazole?
The IUPAC name of 4-(chloromethyl)-2-(2,4-dinitrophenyl)-5-nitrotriazole (CID 5065708) is 4-(chloromethyl)-2-(2,4-dinitrophenyl)-5-nitrotriazole.
What is the SMILES notation for 4-(chloromethyl)-2-(2,4-dinitrophenyl)-5-nitrotriazole?
The canonical SMILES for 4-(chloromethyl)-2-(2,4-dinitrophenyl)-5-nitrotriazole is O=[N+]([O-])c1ccc(-n2nc(CCl)c([N+](=O)[O-])n2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(chloromethyl)-2-(2,4-dinitrophenyl)-5-nitrotriazole?
The InChIKey is IKOUZDIMTMKFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN6O6/c10-4-6-9(16(21)22)12-13(11-6)7-2-1-5(14(17)18)3-8(7)15(19)20/h1-3H,4H2.
What are the key properties of 4-(chloromethyl)-2-(2,4-dinitrophenyl)-5-nitrotriazole?
4-(chloromethyl)-2-(2,4-dinitrophenyl)-5-nitrotriazole has a molecular weight of 328.63 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(2,4-dinitrophenyl)-5-nitrotriazole is sourced from PubChem (CID 5065708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).