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

C12H11N3S — CID 61406565

IUPAC3-(1-benzothiophen-2-yl)-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(-c2cc3ccccc3s2)n[nH]1
InChIInChI=1S/C12H11N3S/c1-2-11-13-12(15-14-11)10-7-8-5-3-4-6-9(8)16-10/h3-7H,2H2,1H3,(H,13,14,15)
InChIKeyQWFLVYDCCVTBNO-UHFFFAOYSA-N
MW229.31 g/mol
LogP3.25
Rot. Bonds2

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

3-(1-benzothiophen-2-yl)-5-ethyl-1H-1,2,4-triazole (PubChem CID 61406565) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-5-ethyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-5-ethyl-1H-1,2,4-triazole
PubChem CID61406565
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Name3-(1-benzothiophen-2-yl)-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(-c2cc3ccccc3s2)n[nH]1
InChIInChI=1S/C12H11N3S/c1-2-11-13-12(15-14-11)10-7-8-5-3-4-6-9(8)16-10/h3-7H,2H2,1H3,(H,13,14,15)
InChIKeyQWFLVYDCCVTBNO-UHFFFAOYSA-N
XLogP3.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 53.25
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-ethyl-1H-1,2,4-triazole?
The IUPAC name of 3-(1-benzothiophen-2-yl)-5-ethyl-1H-1,2,4-triazole (CID 61406565) is 3-(1-benzothiophen-2-yl)-5-ethyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-5-ethyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-5-ethyl-1H-1,2,4-triazole is CCc1nc(-c2cc3ccccc3s2)n[nH]1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-5-ethyl-1H-1,2,4-triazole?
The InChIKey is QWFLVYDCCVTBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S/c1-2-11-13-12(15-14-11)10-7-8-5-3-4-6-9(8)16-10/h3-7H,2H2,1H3,(H,13,14,15).
What are the key properties of 3-(1-benzothiophen-2-yl)-5-ethyl-1H-1,2,4-triazole?
3-(1-benzothiophen-2-yl)-5-ethyl-1H-1,2,4-triazole has a molecular weight of 229.31 g/mol, XLogP of 3.25, 2 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-ethyl-1H-1,2,4-triazole is sourced from PubChem (CID 61406565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).