1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine;2,2,2-trifluoroacetic acid

C10H11F3N4O2S — CID 170165295

IUPAC1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine;2,2,2-trifluoroacetic acid
SMILESCC(N)c1cc(-c2ncn[nH]2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H10N4S.C2HF3O2/c1-5(9)7-2-6(3-13-7)8-10-4-11-12-8;3-2(4,5)1(6)7/h2-5H,9H2,1H3,(H,10,11,12);(H,6,7)
InChIKeyCWFGYUZZWSIAKD-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.19
Rot. Bonds2

About 1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine;2,2,2-trifluoroacetic acid

1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 170165295) has the molecular formula C10H11F3N4O2S and a molecular weight of 308.29 g/mol. Its IUPAC name is 1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine;2,2,2-trifluoroacetic acid
PubChem CID170165295
Molecular FormulaC10H11F3N4O2S
Molecular Weight308.29 g/mol
Exact Mass308.06
IUPAC Name1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine;2,2,2-trifluoroacetic acid
SMILESCC(N)c1cc(-c2ncn[nH]2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H10N4S.C2HF3O2/c1-5(9)7-2-6(3-13-7)8-10-4-11-12-8;3-2(4,5)1(6)7/h2-5H,9H2,1H3,(H,10,11,12);(H,6,7)
InChIKeyCWFGYUZZWSIAKD-UHFFFAOYSA-N
XLogP2.19
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(1R)-1-amino-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl] 2,2,2-trifluoroacetate
CID 170165293
(1R)-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 170165297
5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 154884699
N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-5-amine;2,2,2-trifluoroacetic acid
CID 166268938
5-(4-ethylthiophen-2-yl)-1H-1,2,4-triazole
CID 68426822
5-(4-propylthiophen-2-yl)-1H-1,2,4-triazole
CID 68426833
(1R)-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine
CID 169198431
1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine
CID 170165296
2-[[5-(4,5-dimethylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 65239173
(5-methylthiophen-3-yl)-(1H-1,2,4-triazol-5-yl)methanamine
CID 65363289
N-methyl-1-(5-methylthiophen-3-yl)-1-(1H-1,2,4-triazol-5-yl)methanamine
CID 65363303

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine;2,2,2-trifluoroacetic acid (CID 170165295) is 1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine;2,2,2-trifluoroacetic acid is CC(N)c1cc(-c2ncn[nH]2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is CWFGYUZZWSIAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4S.C2HF3O2/c1-5(9)7-2-6(3-13-7)8-10-4-11-12-8;3-2(4,5)1(6)7/h2-5H,9H2,1H3,(H,10,11,12);(H,6,7).
What are the key properties of 1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine;2,2,2-trifluoroacetic acid?
1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 308.29 g/mol, XLogP of 2.19, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170165295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).