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

C14H18N4S2 — CID 105000137

IUPAC2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanamine
SMILESCC(C)Cn1ncnc1CC(N)c1cc2sccc2s1
InChIInChI=1S/C14H18N4S2/c1-9(2)7-18-14(16-8-17-18)5-10(15)12-6-13-11(20-12)3-4-19-13/h3-4,6,8-10H,5,7,15H2,1-2H3
InChIKeyVWKKQJYNMJFIHD-UHFFFAOYSA-N
MW306.46 g/mol
LogP3.45
Rot. Bonds5

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

2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanamine (PubChem CID 105000137) has the molecular formula C14H18N4S2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanamine.

Molecular Properties

Compound Name2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanamine
PubChem CID105000137
Molecular FormulaC14H18N4S2
Molecular Weight306.46 g/mol
Exact Mass306.10
IUPAC Name2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanamine
SMILESCC(C)Cn1ncnc1CC(N)c1cc2sccc2s1
InChIInChI=1S/C14H18N4S2/c1-9(2)7-18-14(16-8-17-18)5-10(15)12-6-13-11(20-12)3-4-19-13/h3-4,6,8-10H,5,7,15H2,1-2H3
InChIKeyVWKKQJYNMJFIHD-UHFFFAOYSA-N
XLogP3.45
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-bromothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 105000135
1-(3-ethylthiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 104999929
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanone
CID 114981752
2-(1,3-thiazol-2-yl)-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 105015351
1-(1-benzothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002034
1-(1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 115814230
1-(3-chloro-4-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 104999957
1-(6-methoxypyridazin-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 103373872
1-(3-bromo-4-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 82809313
2-ethoxy-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 105008209
2-(1H-imidazol-2-yl)-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 80733712
1-(6-fluoro-1-benzothiophen-2-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003090

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-ylethanamine?
The IUPAC name of 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanamine (CID 105000137) is 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanamine.
What is the SMILES notation for 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanamine?
The canonical SMILES for 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanamine is CC(C)Cn1ncnc1CC(N)c1cc2sccc2s1.
What is the InChIKey of 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanamine?
The InChIKey is VWKKQJYNMJFIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S2/c1-9(2)7-18-14(16-8-17-18)5-10(15)12-6-13-11(20-12)3-4-19-13/h3-4,6,8-10H,5,7,15H2,1-2H3.
What are the key properties of 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanamine?
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanamine has a molecular weight of 306.46 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 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-ylethanamine is sourced from PubChem (CID 105000137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).