3-(1-benzothiophen-2-yl)-5-methyl-1H-1,2,4-triazole

C11H9N3S — CID 61406564

IUPAC3-(1-benzothiophen-2-yl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(-c2cc3ccccc3s2)n[nH]1
InChIInChI=1S/C11H9N3S/c1-7-12-11(14-13-7)10-6-8-4-2-3-5-9(8)15-10/h2-6H,1H3,(H,12,13,14)
InChIKeyOHEZBPVFFIAHDL-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.99
Rot. Bonds1

About 3-(1-benzothiophen-2-yl)-5-methyl-1H-1,2,4-triazole

3-(1-benzothiophen-2-yl)-5-methyl-1H-1,2,4-triazole (PubChem CID 61406564) has the molecular formula C11H9N3S and a molecular weight of 215.28 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-5-methyl-1H-1,2,4-triazole
PubChem CID61406564
Molecular FormulaC11H9N3S
Molecular Weight215.28 g/mol
Exact Mass215.05
IUPAC Name3-(1-benzothiophen-2-yl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(-c2cc3ccccc3s2)n[nH]1
InChIInChI=1S/C11H9N3S/c1-7-12-11(14-13-7)10-6-8-4-2-3-5-9(8)15-10/h2-6H,1H3,(H,12,13,14)
InChIKeyOHEZBPVFFIAHDL-UHFFFAOYSA-N
XLogP2.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-(1-benzothiophen-2-yl)-5-methyl-1H-1,2,4-triazole (CID 61406564) is 3-(1-benzothiophen-2-yl)-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-5-methyl-1H-1,2,4-triazole is Cc1nc(-c2cc3ccccc3s2)n[nH]1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-5-methyl-1H-1,2,4-triazole?
The InChIKey is OHEZBPVFFIAHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S/c1-7-12-11(14-13-7)10-6-8-4-2-3-5-9(8)15-10/h2-6H,1H3,(H,12,13,14).
What are the key properties of 3-(1-benzothiophen-2-yl)-5-methyl-1H-1,2,4-triazole?
3-(1-benzothiophen-2-yl)-5-methyl-1H-1,2,4-triazole has a molecular weight of 215.28 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 61406564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).