5-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]-1,2,4-triazole

C10H8ClN5O4 — CID 66223733

IUPAC5-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(Cn2ncnc2CCl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8ClN5O4/c11-4-10-12-6-13-14(10)5-7-1-2-8(15(17)18)3-9(7)16(19)20/h1-3,6H,4-5H2
InChIKeyJKTNNSCEONSROZ-UHFFFAOYSA-N
MW297.66 g/mol
LogP1.88
Rot. Bonds5

About 5-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]-1,2,4-triazole

5-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]-1,2,4-triazole (PubChem CID 66223733) has the molecular formula C10H8ClN5O4 and a molecular weight of 297.66 g/mol. Its IUPAC name is 5-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]-1,2,4-triazole
PubChem CID66223733
Molecular FormulaC10H8ClN5O4
Molecular Weight297.66 g/mol
Exact Mass297.03
IUPAC Name5-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(Cn2ncnc2CCl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8ClN5O4/c11-4-10-12-6-13-14(10)5-7-1-2-8(15(17)18)3-9(7)16(19)20/h1-3,6H,4-5H2
InChIKeyJKTNNSCEONSROZ-UHFFFAOYSA-N
XLogP1.88
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.66
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[2-[(2,4-dinitrophenyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 66223519
4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole
CID 106720668
1-[(2,4-dinitrophenyl)methyl]-4,5-dimethylimidazole
CID 116621762
[1-[(2,4-dinitrophenyl)methyl]imidazol-4-yl]methanol
CID 106717250
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
(2,4-dinitrophenyl)methanesulfinyl chloride
CID 141082202
(2,4-dinitrophenyl)methanesulfonyl chloride
CID 18411991
4,5-dibromo-2-[(2-bromo-4-nitrophenyl)methyl]pyridazin-3-one
CID 114386322
N-[(2,4-dinitrophenyl)methyl]cyclohexanamine
CID 66223052
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
2-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione
CID 134125289
1-(methylsulfanylmethyl)-2,4-dinitrobenzene
CID 20768719

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]-1,2,4-triazole?
The IUPAC name of 5-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]-1,2,4-triazole (CID 66223733) is 5-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 5-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 5-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]-1,2,4-triazole is O=[N+]([O-])c1ccc(Cn2ncnc2CCl)c([N+](=O)[O-])c1.
What is the InChIKey of 5-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]-1,2,4-triazole?
The InChIKey is JKTNNSCEONSROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN5O4/c11-4-10-12-6-13-14(10)5-7-1-2-8(15(17)18)3-9(7)16(19)20/h1-3,6H,4-5H2.
What are the key properties of 5-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]-1,2,4-triazole?
5-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]-1,2,4-triazole has a molecular weight of 297.66 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 66223733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).