1-[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]ethanol

C10H8Cl2N4O3 — CID 81444834

IUPAC1-[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]ethanol
SMILESCC(O)c1cn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)nn1
InChIInChI=1S/C10H8Cl2N4O3/c1-5(17)9-4-15(14-13-9)10-7(11)2-6(16(18)19)3-8(10)12/h2-5,17H,1H3
InChIKeyWYJYIADRNZGLJM-UHFFFAOYSA-N
MW303.11 g/mol
LogP2.54
Rot. Bonds3

About 1-[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]ethanol

1-[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]ethanol (PubChem CID 81444834) has the molecular formula C10H8Cl2N4O3 and a molecular weight of 303.11 g/mol. Its IUPAC name is 1-[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]ethanol
PubChem CID81444834
Molecular FormulaC10H8Cl2N4O3
Molecular Weight303.11 g/mol
Exact Mass302.00
IUPAC Name1-[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]ethanol
SMILESCC(O)c1cn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)nn1
InChIInChI=1S/C10H8Cl2N4O3/c1-5(17)9-4-15(14-13-9)10-7(11)2-6(16(18)19)3-8(10)12/h2-5,17H,1H3
InChIKeyWYJYIADRNZGLJM-UHFFFAOYSA-N
XLogP2.54
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 1-[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]ethanol?
The IUPAC name of 1-[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]ethanol (CID 81444834) is 1-[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]ethanol.
What is the SMILES notation for 1-[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]ethanol?
The canonical SMILES for 1-[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]ethanol is CC(O)c1cn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)nn1.
What is the InChIKey of 1-[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]ethanol?
The InChIKey is WYJYIADRNZGLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N4O3/c1-5(17)9-4-15(14-13-9)10-7(11)2-6(16(18)19)3-8(10)12/h2-5,17H,1H3.
What are the key properties of 1-[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]ethanol?
1-[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]ethanol has a molecular weight of 303.11 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]ethanol is sourced from PubChem (CID 81444834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).