ethyl 3-(2-amino-5-ethylthiophen-3-yl)-1H-1,2,4-triazole-5-carboxylate

C11H14N4O2S — CID 66289865

IUPACethyl 3-(2-amino-5-ethylthiophen-3-yl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(CC)sc2N)n[nH]1
InChIInChI=1S/C11H14N4O2S/c1-3-6-5-7(8(12)18-6)9-13-10(15-14-9)11(16)17-4-2/h5H,3-4,12H2,1-2H3,(H,13,14,15)
InChIKeyNOSXQZFLTMEIJN-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.85
Rot. Bonds4

About ethyl 3-(2-amino-5-ethylthiophen-3-yl)-1H-1,2,4-triazole-5-carboxylate

ethyl 3-(2-amino-5-ethylthiophen-3-yl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 66289865) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is ethyl 3-(2-amino-5-ethylthiophen-3-yl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-amino-5-ethylthiophen-3-yl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID66289865
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Nameethyl 3-(2-amino-5-ethylthiophen-3-yl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(CC)sc2N)n[nH]1
InChIInChI=1S/C11H14N4O2S/c1-3-6-5-7(8(12)18-6)9-13-10(15-14-9)11(16)17-4-2/h5H,3-4,12H2,1-2H3,(H,13,14,15)
InChIKeyNOSXQZFLTMEIJN-UHFFFAOYSA-N
XLogP1.85
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-5-ethylthiophen-3-yl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-(2-amino-5-ethylthiophen-3-yl)-1H-1,2,4-triazole-5-carboxylate (CID 66289865) is ethyl 3-(2-amino-5-ethylthiophen-3-yl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(2-amino-5-ethylthiophen-3-yl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-(2-amino-5-ethylthiophen-3-yl)-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2cc(CC)sc2N)n[nH]1.
What is the InChIKey of ethyl 3-(2-amino-5-ethylthiophen-3-yl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is NOSXQZFLTMEIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-3-6-5-7(8(12)18-6)9-13-10(15-14-9)11(16)17-4-2/h5H,3-4,12H2,1-2H3,(H,13,14,15).
What are the key properties of ethyl 3-(2-amino-5-ethylthiophen-3-yl)-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-(2-amino-5-ethylthiophen-3-yl)-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 266.33 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-5-ethylthiophen-3-yl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 66289865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).