[(1R)-1-amino-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl] 2,2,2-trifluoroacetate

C10H9F3N4O2S — CID 170165293

IUPAC[(1R)-1-amino-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl] 2,2,2-trifluoroacetate
SMILESC[C@@](N)(OC(=O)C(F)(F)F)c1cc(-c2ncn[nH]2)cs1
InChIInChI=1S/C10H9F3N4O2S/c1-9(14,19-8(18)10(11,12)13)6-2-5(3-20-6)7-15-4-16-17-7/h2-4H,14H2,1H3,(H,15,16,17)/t9-/m1/s1
InChIKeyKMGLOAAWELLWHJ-SECBINFHSA-N
MW306.27 g/mol
LogP1.77
Rot. Bonds3

About [(1R)-1-amino-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl] 2,2,2-trifluoroacetate

[(1R)-1-amino-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl] 2,2,2-trifluoroacetate (PubChem CID 170165293) has the molecular formula C10H9F3N4O2S and a molecular weight of 306.27 g/mol. Its IUPAC name is [(1R)-1-amino-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R)-1-amino-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl] 2,2,2-trifluoroacetate
PubChem CID170165293
Molecular FormulaC10H9F3N4O2S
Molecular Weight306.27 g/mol
Exact Mass306.04
IUPAC Name[(1R)-1-amino-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl] 2,2,2-trifluoroacetate
SMILESC[C@@](N)(OC(=O)C(F)(F)F)c1cc(-c2ncn[nH]2)cs1
InChIInChI=1S/C10H9F3N4O2S/c1-9(14,19-8(18)10(11,12)13)6-2-5(3-20-6)7-15-4-16-17-7/h2-4H,14H2,1H3,(H,15,16,17)/t9-/m1/s1
InChIKeyKMGLOAAWELLWHJ-SECBINFHSA-N
XLogP1.77
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 170165295
(1R)-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 170165297

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-amino-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R)-1-amino-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl] 2,2,2-trifluoroacetate (CID 170165293) is [(1R)-1-amino-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R)-1-amino-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R)-1-amino-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl] 2,2,2-trifluoroacetate is C[C@@](N)(OC(=O)C(F)(F)F)c1cc(-c2ncn[nH]2)cs1.
What is the InChIKey of [(1R)-1-amino-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl] 2,2,2-trifluoroacetate?
The InChIKey is KMGLOAAWELLWHJ-SECBINFHSA-N. The full InChI is InChI=1S/C10H9F3N4O2S/c1-9(14,19-8(18)10(11,12)13)6-2-5(3-20-6)7-15-4-16-17-7/h2-4H,14H2,1H3,(H,15,16,17)/t9-/m1/s1.
What are the key properties of [(1R)-1-amino-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl] 2,2,2-trifluoroacetate?
[(1R)-1-amino-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 306.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-amino-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 170165293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).