4-propan-2-yl-3-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole

C11H11N3S2 — CID 115393881

IUPAC4-propan-2-yl-3-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole
SMILESCC(C)n1cnnc1-c1cc2sccc2s1
InChIInChI=1S/C11H11N3S2/c1-7(2)14-6-12-13-11(14)10-5-9-8(16-10)3-4-15-9/h3-7H,1-2H3
InChIKeyBHPTYYDZIGQPQB-UHFFFAOYSA-N
MW249.36 g/mol
LogP3.80
Rot. Bonds2

About 4-propan-2-yl-3-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole

4-propan-2-yl-3-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole (PubChem CID 115393881) has the molecular formula C11H11N3S2 and a molecular weight of 249.36 g/mol. Its IUPAC name is 4-propan-2-yl-3-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-propan-2-yl-3-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole
PubChem CID115393881
Molecular FormulaC11H11N3S2
Molecular Weight249.36 g/mol
Exact Mass249.04
IUPAC Name4-propan-2-yl-3-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole
SMILESCC(C)n1cnnc1-c1cc2sccc2s1
InChIInChI=1S/C11H11N3S2/c1-7(2)14-6-12-13-11(14)10-5-9-8(16-10)3-4-15-9/h3-7H,1-2H3
InChIKeyBHPTYYDZIGQPQB-UHFFFAOYSA-N
XLogP3.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole?
The IUPAC name of 4-propan-2-yl-3-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole (CID 115393881) is 4-propan-2-yl-3-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole.
What is the SMILES notation for 4-propan-2-yl-3-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole?
The canonical SMILES for 4-propan-2-yl-3-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole is CC(C)n1cnnc1-c1cc2sccc2s1.
What is the InChIKey of 4-propan-2-yl-3-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole?
The InChIKey is BHPTYYDZIGQPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S2/c1-7(2)14-6-12-13-11(14)10-5-9-8(16-10)3-4-15-9/h3-7H,1-2H3.
What are the key properties of 4-propan-2-yl-3-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole?
4-propan-2-yl-3-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole has a molecular weight of 249.36 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole is sourced from PubChem (CID 115393881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).