4-(2-chloroethyl)-1-[(5-chloro-2-nitrophenyl)methyl]triazole

C11H10Cl2N4O2 — CID 79580075

IUPAC4-(2-chloroethyl)-1-[(5-chloro-2-nitrophenyl)methyl]triazole
SMILESO=[N+]([O-])c1ccc(Cl)cc1Cn1cc(CCCl)nn1
InChIInChI=1S/C11H10Cl2N4O2/c12-4-3-10-7-16(15-14-10)6-8-5-9(13)1-2-11(8)17(18)19/h1-2,5,7H,3-4,6H2
InChIKeyJFYAVLSSOZMTAA-UHFFFAOYSA-N
MW301.13 g/mol
LogP2.67
Rot. Bonds5

About 4-(2-chloroethyl)-1-[(5-chloro-2-nitrophenyl)methyl]triazole

4-(2-chloroethyl)-1-[(5-chloro-2-nitrophenyl)methyl]triazole (PubChem CID 79580075) has the molecular formula C11H10Cl2N4O2 and a molecular weight of 301.13 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-[(5-chloro-2-nitrophenyl)methyl]triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-[(5-chloro-2-nitrophenyl)methyl]triazole
PubChem CID79580075
Molecular FormulaC11H10Cl2N4O2
Molecular Weight301.13 g/mol
Exact Mass300.02
IUPAC Name4-(2-chloroethyl)-1-[(5-chloro-2-nitrophenyl)methyl]triazole
SMILESO=[N+]([O-])c1ccc(Cl)cc1Cn1cc(CCCl)nn1
InChIInChI=1S/C11H10Cl2N4O2/c12-4-3-10-7-16(15-14-10)6-8-5-9(13)1-2-11(8)17(18)19/h1-2,5,7H,3-4,6H2
InChIKeyJFYAVLSSOZMTAA-UHFFFAOYSA-N
XLogP2.67
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-1-[(5-chloro-2-nitrophenyl)methyl]triazole?
The IUPAC name of 4-(2-chloroethyl)-1-[(5-chloro-2-nitrophenyl)methyl]triazole (CID 79580075) is 4-(2-chloroethyl)-1-[(5-chloro-2-nitrophenyl)methyl]triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-[(5-chloro-2-nitrophenyl)methyl]triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-[(5-chloro-2-nitrophenyl)methyl]triazole is O=[N+]([O-])c1ccc(Cl)cc1Cn1cc(CCCl)nn1.
What is the InChIKey of 4-(2-chloroethyl)-1-[(5-chloro-2-nitrophenyl)methyl]triazole?
The InChIKey is JFYAVLSSOZMTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N4O2/c12-4-3-10-7-16(15-14-10)6-8-5-9(13)1-2-11(8)17(18)19/h1-2,5,7H,3-4,6H2.
What are the key properties of 4-(2-chloroethyl)-1-[(5-chloro-2-nitrophenyl)methyl]triazole?
4-(2-chloroethyl)-1-[(5-chloro-2-nitrophenyl)methyl]triazole has a molecular weight of 301.13 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-[(5-chloro-2-nitrophenyl)methyl]triazole is sourced from PubChem (CID 79580075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).