4-(1-chloroethyl)-1-(4-ethoxyphenyl)triazole

C12H14ClN3O — CID 81444878

IUPAC4-(1-chloroethyl)-1-(4-ethoxyphenyl)triazole
SMILESCCOc1ccc(-n2cc(C(C)Cl)nn2)cc1
InChIInChI=1S/C12H14ClN3O/c1-3-17-11-6-4-10(5-7-11)16-8-12(9(2)13)14-15-16/h4-9H,3H2,1-2H3
InChIKeyAYBWEAWZTWNKQI-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.97
Rot. Bonds4

About 4-(1-chloroethyl)-1-(4-ethoxyphenyl)triazole

4-(1-chloroethyl)-1-(4-ethoxyphenyl)triazole (PubChem CID 81444878) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-(4-ethoxyphenyl)triazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-(4-ethoxyphenyl)triazole
PubChem CID81444878
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name4-(1-chloroethyl)-1-(4-ethoxyphenyl)triazole
SMILESCCOc1ccc(-n2cc(C(C)Cl)nn2)cc1
InChIInChI=1S/C12H14ClN3O/c1-3-17-11-6-4-10(5-7-11)16-8-12(9(2)13)14-15-16/h4-9H,3H2,1-2H3
InChIKeyAYBWEAWZTWNKQI-UHFFFAOYSA-N
XLogP2.97
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-1-(4-ethoxyphenyl)triazole?
The IUPAC name of 4-(1-chloroethyl)-1-(4-ethoxyphenyl)triazole (CID 81444878) is 4-(1-chloroethyl)-1-(4-ethoxyphenyl)triazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-(4-ethoxyphenyl)triazole?
The canonical SMILES for 4-(1-chloroethyl)-1-(4-ethoxyphenyl)triazole is CCOc1ccc(-n2cc(C(C)Cl)nn2)cc1.
What is the InChIKey of 4-(1-chloroethyl)-1-(4-ethoxyphenyl)triazole?
The InChIKey is AYBWEAWZTWNKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-3-17-11-6-4-10(5-7-11)16-8-12(9(2)13)14-15-16/h4-9H,3H2,1-2H3.
What are the key properties of 4-(1-chloroethyl)-1-(4-ethoxyphenyl)triazole?
4-(1-chloroethyl)-1-(4-ethoxyphenyl)triazole has a molecular weight of 251.72 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-(4-ethoxyphenyl)triazole is sourced from PubChem (CID 81444878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).