4-(2-chloroethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole

C12H13ClFN3S — CID 62400861

IUPAC4-(2-chloroethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole
SMILESFc1ccc(SCCn2cc(CCCl)nn2)cc1
InChIInChI=1S/C12H13ClFN3S/c13-6-5-11-9-17(16-15-11)7-8-18-12-3-1-10(14)2-4-12/h1-4,9H,5-8H2
InChIKeyAHWLKPPHXJNFES-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.99
Rot. Bonds6

About 4-(2-chloroethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole

4-(2-chloroethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole (PubChem CID 62400861) has the molecular formula C12H13ClFN3S and a molecular weight of 285.77 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole
PubChem CID62400861
Molecular FormulaC12H13ClFN3S
Molecular Weight285.77 g/mol
Exact Mass285.05
IUPAC Name4-(2-chloroethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole
SMILESFc1ccc(SCCn2cc(CCCl)nn2)cc1
InChIInChI=1S/C12H13ClFN3S/c13-6-5-11-9-17(16-15-11)7-8-18-12-3-1-10(14)2-4-12/h1-4,9H,5-8H2
InChIKeyAHWLKPPHXJNFES-UHFFFAOYSA-N
XLogP2.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.99
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-(2-chloroethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole?
The IUPAC name of 4-(2-chloroethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole (CID 62400861) is 4-(2-chloroethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole is Fc1ccc(SCCn2cc(CCCl)nn2)cc1.
What is the InChIKey of 4-(2-chloroethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole?
The InChIKey is AHWLKPPHXJNFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3S/c13-6-5-11-9-17(16-15-11)7-8-18-12-3-1-10(14)2-4-12/h1-4,9H,5-8H2.
What are the key properties of 4-(2-chloroethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole?
4-(2-chloroethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole has a molecular weight of 285.77 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole is sourced from PubChem (CID 62400861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).