4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole

C10H8Cl2N4O2 — CID 62401160

IUPAC4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole
SMILESO=[N+]([O-])c1cc(-n2cc(CCCl)nn2)ccc1Cl
InChIInChI=1S/C10H8Cl2N4O2/c11-4-3-7-6-15(14-13-7)8-1-2-9(12)10(5-8)16(17)18/h1-2,5-6H,3-4H2
InChIKeyJIQAOEUJFJPOKE-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.61
Rot. Bonds4

About 4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole

4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole (PubChem CID 62401160) has the molecular formula C10H8Cl2N4O2 and a molecular weight of 287.11 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole
PubChem CID62401160
Molecular FormulaC10H8Cl2N4O2
Molecular Weight287.11 g/mol
Exact Mass286.00
IUPAC Name4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole
SMILESO=[N+]([O-])c1cc(-n2cc(CCCl)nn2)ccc1Cl
InChIInChI=1S/C10H8Cl2N4O2/c11-4-3-7-6-15(14-13-7)8-1-2-9(12)10(5-8)16(17)18/h1-2,5-6H,3-4H2
InChIKeyJIQAOEUJFJPOKE-UHFFFAOYSA-N
XLogP2.61
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.61
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-(4-chloro-3-nitrophenyl)triazole?
The IUPAC name of 4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole (CID 62401160) is 4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole is O=[N+]([O-])c1cc(-n2cc(CCCl)nn2)ccc1Cl.
What is the InChIKey of 4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole?
The InChIKey is JIQAOEUJFJPOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N4O2/c11-4-3-7-6-15(14-13-7)8-1-2-9(12)10(5-8)16(17)18/h1-2,5-6H,3-4H2.
What are the key properties of 4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole?
4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole has a molecular weight of 287.11 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole is sourced from PubChem (CID 62401160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).