ethyl 3-amino-2-(3-chloro-1H-1,2,4-triazol-5-yl)-3-sulfanylidenepropanoate

C7H9ClN4O2S — CID 88775236

IUPACethyl 3-amino-2-(3-chloro-1H-1,2,4-triazol-5-yl)-3-sulfanylidenepropanoate
SMILESCCOC(=O)C(C(N)=S)c1nc(Cl)n[nH]1
InChIInChI=1S/C7H9ClN4O2S/c1-2-14-6(13)3(4(9)15)5-10-7(8)12-11-5/h3H,2H2,1H3,(H2,9,15)(H,10,11,12)
InChIKeyVTGCQYNDTXWWQP-UHFFFAOYSA-N
MW248.69 g/mol
LogP0.39
Rot. Bonds4

About ethyl 3-amino-2-(3-chloro-1H-1,2,4-triazol-5-yl)-3-sulfanylidenepropanoate

ethyl 3-amino-2-(3-chloro-1H-1,2,4-triazol-5-yl)-3-sulfanylidenepropanoate (PubChem CID 88775236) has the molecular formula C7H9ClN4O2S and a molecular weight of 248.69 g/mol. Its IUPAC name is ethyl 3-amino-2-(3-chloro-1H-1,2,4-triazol-5-yl)-3-sulfanylidenepropanoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(3-chloro-1H-1,2,4-triazol-5-yl)-3-sulfanylidenepropanoate
PubChem CID88775236
Molecular FormulaC7H9ClN4O2S
Molecular Weight248.69 g/mol
Exact Mass248.01
IUPAC Nameethyl 3-amino-2-(3-chloro-1H-1,2,4-triazol-5-yl)-3-sulfanylidenepropanoate
SMILESCCOC(=O)C(C(N)=S)c1nc(Cl)n[nH]1
InChIInChI=1S/C7H9ClN4O2S/c1-2-14-6(13)3(4(9)15)5-10-7(8)12-11-5/h3H,2H2,1H3,(H2,9,15)(H,10,11,12)
InChIKeyVTGCQYNDTXWWQP-UHFFFAOYSA-N
XLogP0.39
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(2,6-dichloro-3-pyridinyl)propanedioate
CID 153378550
ethyl 5-[(1S)-1-aminobutyl]-1H-1,2,4-triazole-3-carboxylate
CID 107567893
ethyl 5-[(1R)-1-amino-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate
CID 97039094
diethyl 2-(6-chloro-2-pyridinyl)propanedioate
CID 121003668
diethyl 2-(3,6-dichloro-2-pyridinyl)propanedioate
CID 163388878
ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate
CID 70584243
diethyl 2-(2,6-dimethyl-4-pyridinyl)propanedioate
CID 175006803
ethyl 5-(1-aminopentan-2-yl)-1H-1,2,4-triazole-3-carboxylate
CID 66289044
ethyl 5-(2-amino-1-hydroxyethyl)-1H-1,2,4-triazole-3-carboxylate
CID 66290073
diethyl 2-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]propanedioate
CID 3112042
diethyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)propanedioate
CID 44522599
ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate
CID 59868739

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(3-chloro-1H-1,2,4-triazol-5-yl)-3-sulfanylidenepropanoate?
The IUPAC name of ethyl 3-amino-2-(3-chloro-1H-1,2,4-triazol-5-yl)-3-sulfanylidenepropanoate (CID 88775236) is ethyl 3-amino-2-(3-chloro-1H-1,2,4-triazol-5-yl)-3-sulfanylidenepropanoate.
What is the SMILES notation for ethyl 3-amino-2-(3-chloro-1H-1,2,4-triazol-5-yl)-3-sulfanylidenepropanoate?
The canonical SMILES for ethyl 3-amino-2-(3-chloro-1H-1,2,4-triazol-5-yl)-3-sulfanylidenepropanoate is CCOC(=O)C(C(N)=S)c1nc(Cl)n[nH]1.
What is the InChIKey of ethyl 3-amino-2-(3-chloro-1H-1,2,4-triazol-5-yl)-3-sulfanylidenepropanoate?
The InChIKey is VTGCQYNDTXWWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4O2S/c1-2-14-6(13)3(4(9)15)5-10-7(8)12-11-5/h3H,2H2,1H3,(H2,9,15)(H,10,11,12).
What are the key properties of ethyl 3-amino-2-(3-chloro-1H-1,2,4-triazol-5-yl)-3-sulfanylidenepropanoate?
ethyl 3-amino-2-(3-chloro-1H-1,2,4-triazol-5-yl)-3-sulfanylidenepropanoate has a molecular weight of 248.69 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(3-chloro-1H-1,2,4-triazol-5-yl)-3-sulfanylidenepropanoate is sourced from PubChem (CID 88775236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).