4-(chloromethyl)-1-(2,6-dimethyl-3-nitrophenyl)triazole

C11H11ClN4O2 — CID 55067192

IUPAC4-(chloromethyl)-1-(2,6-dimethyl-3-nitrophenyl)triazole
SMILESCc1ccc([N+](=O)[O-])c(C)c1-n1cc(CCl)nn1
InChIInChI=1S/C11H11ClN4O2/c1-7-3-4-10(16(17)18)8(2)11(7)15-6-9(5-12)13-14-15/h3-4,6H,5H2,1-2H3
InChIKeyUOXKMVJFJSHOIF-UHFFFAOYSA-N
MW266.69 g/mol
LogP2.53
Rot. Bonds3

About 4-(chloromethyl)-1-(2,6-dimethyl-3-nitrophenyl)triazole

4-(chloromethyl)-1-(2,6-dimethyl-3-nitrophenyl)triazole (PubChem CID 55067192) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2,6-dimethyl-3-nitrophenyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2,6-dimethyl-3-nitrophenyl)triazole
PubChem CID55067192
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Name4-(chloromethyl)-1-(2,6-dimethyl-3-nitrophenyl)triazole
SMILESCc1ccc([N+](=O)[O-])c(C)c1-n1cc(CCl)nn1
InChIInChI=1S/C11H11ClN4O2/c1-7-3-4-10(16(17)18)8(2)11(7)15-6-9(5-12)13-14-15/h3-4,6H,5H2,1-2H3
InChIKeyUOXKMVJFJSHOIF-UHFFFAOYSA-N
XLogP2.53
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole
CID 112557874
4-(chloromethyl)-1-(5-chloro-2-methyl-4-nitrophenyl)triazole
CID 104668362
4-(chloromethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole
CID 55067144
4-(chloromethyl)-1-(4-fluoro-2-nitrophenyl)triazole
CID 55066901
[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol
CID 62399938
4-(bromomethyl)-1-(4-methyl-3-nitrophenyl)triazole
CID 62402098
4-(1-chloroethyl)-1-(2-methyl-6-nitrophenyl)triazole
CID 81445219
4-(chloromethyl)-1-(2-chloro-3-methylphenyl)triazole
CID 130495737
2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641573
[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]methanamine
CID 62056002
N-[[1-(2-chloro-6-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 116813919
N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66204456

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2,6-dimethyl-3-nitrophenyl)triazole?
The IUPAC name of 4-(chloromethyl)-1-(2,6-dimethyl-3-nitrophenyl)triazole (CID 55067192) is 4-(chloromethyl)-1-(2,6-dimethyl-3-nitrophenyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1-(2,6-dimethyl-3-nitrophenyl)triazole?
The canonical SMILES for 4-(chloromethyl)-1-(2,6-dimethyl-3-nitrophenyl)triazole is Cc1ccc([N+](=O)[O-])c(C)c1-n1cc(CCl)nn1.
What is the InChIKey of 4-(chloromethyl)-1-(2,6-dimethyl-3-nitrophenyl)triazole?
The InChIKey is UOXKMVJFJSHOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c1-7-3-4-10(16(17)18)8(2)11(7)15-6-9(5-12)13-14-15/h3-4,6H,5H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-(2,6-dimethyl-3-nitrophenyl)triazole?
4-(chloromethyl)-1-(2,6-dimethyl-3-nitrophenyl)triazole has a molecular weight of 266.69 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2,6-dimethyl-3-nitrophenyl)triazole is sourced from PubChem (CID 55067192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).