ethyl 5-[(1R)-1-amino-3-methylsulfanylpropyl]-1H-1,2,4-triazole-3-carboxylate

C9H16N4O2S — CID 104910690

IUPACethyl 5-[(1R)-1-amino-3-methylsulfanylpropyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c([C@H](N)CCSC)n1
InChIInChI=1S/C9H16N4O2S/c1-3-15-9(14)8-11-7(12-13-8)6(10)4-5-16-2/h6H,3-5,10H2,1-2H3,(H,11,12,13)/t6-/m1/s1
InChIKeyOAYQSAGXPYEUQF-ZCFIWIBFSA-N
MW244.32 g/mol
LogP0.73
Rot. Bonds6

About ethyl 5-[(1R)-1-amino-3-methylsulfanylpropyl]-1H-1,2,4-triazole-3-carboxylate

ethyl 5-[(1R)-1-amino-3-methylsulfanylpropyl]-1H-1,2,4-triazole-3-carboxylate (PubChem CID 104910690) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is ethyl 5-[(1R)-1-amino-3-methylsulfanylpropyl]-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1R)-1-amino-3-methylsulfanylpropyl]-1H-1,2,4-triazole-3-carboxylate
PubChem CID104910690
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC Nameethyl 5-[(1R)-1-amino-3-methylsulfanylpropyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c([C@H](N)CCSC)n1
InChIInChI=1S/C9H16N4O2S/c1-3-15-9(14)8-11-7(12-13-8)6(10)4-5-16-2/h6H,3-5,10H2,1-2H3,(H,11,12,13)/t6-/m1/s1
InChIKeyOAYQSAGXPYEUQF-ZCFIWIBFSA-N
XLogP0.73
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1R)-1-amino-3-methylsulfanylpropyl]-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[(1R)-1-amino-3-methylsulfanylpropyl]-1H-1,2,4-triazole-3-carboxylate (CID 104910690) is ethyl 5-[(1R)-1-amino-3-methylsulfanylpropyl]-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(1R)-1-amino-3-methylsulfanylpropyl]-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(1R)-1-amino-3-methylsulfanylpropyl]-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c([C@H](N)CCSC)n1.
What is the InChIKey of ethyl 5-[(1R)-1-amino-3-methylsulfanylpropyl]-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is OAYQSAGXPYEUQF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H16N4O2S/c1-3-15-9(14)8-11-7(12-13-8)6(10)4-5-16-2/h6H,3-5,10H2,1-2H3,(H,11,12,13)/t6-/m1/s1.
What are the key properties of ethyl 5-[(1R)-1-amino-3-methylsulfanylpropyl]-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-[(1R)-1-amino-3-methylsulfanylpropyl]-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 244.32 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1R)-1-amino-3-methylsulfanylpropyl]-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 104910690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).