4-(1-chloroethyl)-1-(4-ethylphenyl)triazole

C12H14ClN3 — CID 81444797

IUPAC4-(1-chloroethyl)-1-(4-ethylphenyl)triazole
SMILESCCc1ccc(-n2cc(C(C)Cl)nn2)cc1
InChIInChI=1S/C12H14ClN3/c1-3-10-4-6-11(7-5-10)16-8-12(9(2)13)14-15-16/h4-9H,3H2,1-2H3
InChIKeyUBSROYFLBFHOLN-UHFFFAOYSA-N
MW235.72 g/mol
LogP3.13
Rot. Bonds3

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

4-(1-chloroethyl)-1-(4-ethylphenyl)triazole (PubChem CID 81444797) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-(4-ethylphenyl)triazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-(4-ethylphenyl)triazole
PubChem CID81444797
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name4-(1-chloroethyl)-1-(4-ethylphenyl)triazole
SMILESCCc1ccc(-n2cc(C(C)Cl)nn2)cc1
InChIInChI=1S/C12H14ClN3/c1-3-10-4-6-11(7-5-10)16-8-12(9(2)13)14-15-16/h4-9H,3H2,1-2H3
InChIKeyUBSROYFLBFHOLN-UHFFFAOYSA-N
XLogP3.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethylphenyl)triazole?
The IUPAC name of 4-(1-chloroethyl)-1-(4-ethylphenyl)triazole (CID 81444797) is 4-(1-chloroethyl)-1-(4-ethylphenyl)triazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-(4-ethylphenyl)triazole?
The canonical SMILES for 4-(1-chloroethyl)-1-(4-ethylphenyl)triazole is CCc1ccc(-n2cc(C(C)Cl)nn2)cc1.
What is the InChIKey of 4-(1-chloroethyl)-1-(4-ethylphenyl)triazole?
The InChIKey is UBSROYFLBFHOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-3-10-4-6-11(7-5-10)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-ethylphenyl)triazole?
4-(1-chloroethyl)-1-(4-ethylphenyl)triazole has a molecular weight of 235.72 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-(4-ethylphenyl)triazole is sourced from PubChem (CID 81444797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).