3-(6-fluoro-1-benzothiophen-2-yl)-5-propyl-1H-1,2,4-triazole

C13H12FN3S — CID 81104104

IUPAC3-(6-fluoro-1-benzothiophen-2-yl)-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(-c2cc3ccc(F)cc3s2)n[nH]1
InChIInChI=1S/C13H12FN3S/c1-2-3-12-15-13(17-16-12)11-6-8-4-5-9(14)7-10(8)18-11/h4-7H,2-3H2,1H3,(H,15,16,17)
InChIKeyONZOOAMWIDFNOM-UHFFFAOYSA-N
MW261.33 g/mol
LogP3.78
Rot. Bonds3

About 3-(6-fluoro-1-benzothiophen-2-yl)-5-propyl-1H-1,2,4-triazole

3-(6-fluoro-1-benzothiophen-2-yl)-5-propyl-1H-1,2,4-triazole (PubChem CID 81104104) has the molecular formula C13H12FN3S and a molecular weight of 261.33 g/mol. Its IUPAC name is 3-(6-fluoro-1-benzothiophen-2-yl)-5-propyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(6-fluoro-1-benzothiophen-2-yl)-5-propyl-1H-1,2,4-triazole
PubChem CID81104104
Molecular FormulaC13H12FN3S
Molecular Weight261.33 g/mol
Exact Mass261.07
IUPAC Name3-(6-fluoro-1-benzothiophen-2-yl)-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(-c2cc3ccc(F)cc3s2)n[nH]1
InChIInChI=1S/C13H12FN3S/c1-2-3-12-15-13(17-16-12)11-6-8-4-5-9(14)7-10(8)18-11/h4-7H,2-3H2,1H3,(H,15,16,17)
InChIKeyONZOOAMWIDFNOM-UHFFFAOYSA-N
XLogP3.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-1-benzothiophen-2-yl)-5-propyl-1H-1,2,4-triazole?
The IUPAC name of 3-(6-fluoro-1-benzothiophen-2-yl)-5-propyl-1H-1,2,4-triazole (CID 81104104) is 3-(6-fluoro-1-benzothiophen-2-yl)-5-propyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(6-fluoro-1-benzothiophen-2-yl)-5-propyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(6-fluoro-1-benzothiophen-2-yl)-5-propyl-1H-1,2,4-triazole is CCCc1nc(-c2cc3ccc(F)cc3s2)n[nH]1.
What is the InChIKey of 3-(6-fluoro-1-benzothiophen-2-yl)-5-propyl-1H-1,2,4-triazole?
The InChIKey is ONZOOAMWIDFNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3S/c1-2-3-12-15-13(17-16-12)11-6-8-4-5-9(14)7-10(8)18-11/h4-7H,2-3H2,1H3,(H,15,16,17).
What are the key properties of 3-(6-fluoro-1-benzothiophen-2-yl)-5-propyl-1H-1,2,4-triazole?
3-(6-fluoro-1-benzothiophen-2-yl)-5-propyl-1H-1,2,4-triazole has a molecular weight of 261.33 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-1-benzothiophen-2-yl)-5-propyl-1H-1,2,4-triazole is sourced from PubChem (CID 81104104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).