2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanone

C14H15N3OS2 — CID 114981752

IUPAC2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanone
SMILESCC(C)Cn1ncnc1CC(=O)c1cc2sccc2s1
InChIInChI=1S/C14H15N3OS2/c1-9(2)7-17-14(15-8-16-17)5-10(18)12-6-13-11(20-12)3-4-19-13/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyFLKBSXLINMICQR-UHFFFAOYSA-N
MW305.43 g/mol
LogP3.64
Rot. Bonds5

About 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanone

2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanone (PubChem CID 114981752) has the molecular formula C14H15N3OS2 and a molecular weight of 305.43 g/mol. Its IUPAC name is 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanone.

Molecular Properties

Compound Name2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanone
PubChem CID114981752
Molecular FormulaC14H15N3OS2
Molecular Weight305.43 g/mol
Exact Mass305.07
IUPAC Name2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanone
SMILESCC(C)Cn1ncnc1CC(=O)c1cc2sccc2s1
InChIInChI=1S/C14H15N3OS2/c1-9(2)7-17-14(15-8-16-17)5-10(18)12-6-13-11(20-12)3-4-19-13/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyFLKBSXLINMICQR-UHFFFAOYSA-N
XLogP3.64
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methyl-1,2,4-triazol-3-yl)-1-thieno[3,2-b]thiophen-5-ylethanone
CID 114979871
1-(5-chlorothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981907
1-(3-ethylthiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981759
1-(4-methoxythiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114982006
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 105000137
1-(1-benzothiophen-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981946
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazol-5-yl)ethanone
CID 105110681
1-(2-bromofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 106856692
1-[4-(dimethylamino)phenyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 105110566
1-(2-chlorofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 106691105
1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 112574058
2-(2-methyltetrazol-5-yl)-1-thieno[3,2-b]thiophen-5-ylethanone
CID 107063268

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanone?
The IUPAC name of 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanone (CID 114981752) is 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanone.
What is the SMILES notation for 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanone?
The canonical SMILES for 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanone is CC(C)Cn1ncnc1CC(=O)c1cc2sccc2s1.
What is the InChIKey of 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanone?
The InChIKey is FLKBSXLINMICQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS2/c1-9(2)7-17-14(15-8-16-17)5-10(18)12-6-13-11(20-12)3-4-19-13/h3-4,6,8-9H,5,7H2,1-2H3.
What are the key properties of 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanone?
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanone has a molecular weight of 305.43 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanone is sourced from PubChem (CID 114981752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).