ethyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate

C7H11N3O2S — CID 22930683

IUPACethyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate
SMILESCCOC(=O)CCc1nc(=S)[nH][nH]1
InChIInChI=1S/C7H11N3O2S/c1-2-12-6(11)4-3-5-8-7(13)10-9-5/h2-4H2,1H3,(H2,8,9,10,13)
InChIKeyNODPVOZTCGADCG-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.96
Rot. Bonds4

About ethyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate

ethyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate (PubChem CID 22930683) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is ethyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate
PubChem CID22930683
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Nameethyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate
SMILESCCOC(=O)CCc1nc(=S)[nH][nH]1
InChIInChI=1S/C7H11N3O2S/c1-2-12-6(11)4-3-5-8-7(13)10-9-5/h2-4H2,1H3,(H2,8,9,10,13)
InChIKeyNODPVOZTCGADCG-UHFFFAOYSA-N
XLogP0.96
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate
CID 118404135
ethyl 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propanoate
CID 167960043
N,N-dimethyl-2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetamide
CID 21331059
ethyl 3-(6-cyano-1H-benzimidazol-2-yl)propanoate
CID 59214280
sodium;ethyl 4-(5-sulfanylidene-1,2-dihydrotriazol-4-yl)butanoate;hydride
CID 173446283
CID 88852626
CID 88852626
CID 136749907
CID 136749907
ethyl 3-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propanoate
CID 167975792
ethyl 3-(4-chloro-6-ethyl-2-methylpyrimidin-5-yl)propanoate
CID 10400199
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate?
The IUPAC name of ethyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate (CID 22930683) is ethyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate?
The canonical SMILES for ethyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate is CCOC(=O)CCc1nc(=S)[nH][nH]1.
What is the InChIKey of ethyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate?
The InChIKey is NODPVOZTCGADCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-2-12-6(11)4-3-5-8-7(13)10-9-5/h2-4H2,1H3,(H2,8,9,10,13).
What are the key properties of ethyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate?
ethyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate has a molecular weight of 201.25 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate is sourced from PubChem (CID 22930683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).