5-[(2-chloro-6-fluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole

C13H9ClFN3S — CID 55111709

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
SMILESFc1cccc(Cl)c1Cc1nc(-c2cccs2)n[nH]1
InChIInChI=1S/C13H9ClFN3S/c14-9-3-1-4-10(15)8(9)7-12-16-13(18-17-12)11-5-2-6-19-11/h1-6H,7H2,(H,16,17,18)
InChIKeyDVLITHWCQFGKTJ-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.92
Rot. Bonds3

About 5-[(2-chloro-6-fluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole

5-[(2-chloro-6-fluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole (PubChem CID 55111709) has the molecular formula C13H9ClFN3S and a molecular weight of 293.75 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
PubChem CID55111709
Molecular FormulaC13H9ClFN3S
Molecular Weight293.75 g/mol
Exact Mass293.02
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
SMILESFc1cccc(Cl)c1Cc1nc(-c2cccs2)n[nH]1
InChIInChI=1S/C13H9ClFN3S/c14-9-3-1-4-10(15)8(9)7-12-16-13(18-17-12)11-5-2-6-19-11/h1-6H,7H2,(H,16,17,18)
InChIKeyDVLITHWCQFGKTJ-UHFFFAOYSA-N
XLogP3.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole (CID 55111709) is 5-[(2-chloro-6-fluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole is Fc1cccc(Cl)c1Cc1nc(-c2cccs2)n[nH]1.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole?
The InChIKey is DVLITHWCQFGKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3S/c14-9-3-1-4-10(15)8(9)7-12-16-13(18-17-12)11-5-2-6-19-11/h1-6H,7H2,(H,16,17,18).
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole?
5-[(2-chloro-6-fluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole has a molecular weight of 293.75 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 55111709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).