3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole

C15H13ClFN3S2 — CID 55476581

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
SMILESFc1cccc(Cl)c1CSc1nncn1CCc1cccs1
InChIInChI=1S/C15H13ClFN3S2/c16-13-4-1-5-14(17)12(13)9-22-15-19-18-10-20(15)7-6-11-3-2-8-21-11/h1-5,8,10H,6-7,9H2
InChIKeyDAXWFEHOHAKXGD-UHFFFAOYSA-N
MW353.88 g/mol
LogP4.67
Rot. Bonds6

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole (PubChem CID 55476581) has the molecular formula C15H13ClFN3S2 and a molecular weight of 353.88 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
PubChem CID55476581
Molecular FormulaC15H13ClFN3S2
Molecular Weight353.88 g/mol
Exact Mass353.02
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
SMILESFc1cccc(Cl)c1CSc1nncn1CCc1cccs1
InChIInChI=1S/C15H13ClFN3S2/c16-13-4-1-5-14(17)12(13)9-22-15-19-18-10-20(15)7-6-11-3-2-8-21-11/h1-5,8,10H,6-7,9H2
InChIKeyDAXWFEHOHAKXGD-UHFFFAOYSA-N
XLogP4.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole (CID 55476581) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole is Fc1cccc(Cl)c1CSc1nncn1CCc1cccs1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
The InChIKey is DAXWFEHOHAKXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3S2/c16-13-4-1-5-14(17)12(13)9-22-15-19-18-10-20(15)7-6-11-3-2-8-21-11/h1-5,8,10H,6-7,9H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole has a molecular weight of 353.88 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole is sourced from PubChem (CID 55476581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).