prop-2-enyl 5-sulfanylidene-1,2-dihydro-1,2,4-triazole-3-carboxylate

C6H7N3O2S — CID 169098297

IUPACprop-2-enyl 5-sulfanylidene-1,2-dihydro-1,2,4-triazole-3-carboxylate
SMILESC=CCOC(=O)c1nc(=S)[nH][nH]1
InChIInChI=1S/C6H7N3O2S/c1-2-3-11-5(10)4-7-6(12)9-8-4/h2H,1,3H2,(H2,7,8,9,12)
InChIKeyBZKTUDDIBHNREL-UHFFFAOYSA-N
MW185.21 g/mol
LogP0.81
Rot. Bonds3

About prop-2-enyl 5-sulfanylidene-1,2-dihydro-1,2,4-triazole-3-carboxylate

prop-2-enyl 5-sulfanylidene-1,2-dihydro-1,2,4-triazole-3-carboxylate (PubChem CID 169098297) has the molecular formula C6H7N3O2S and a molecular weight of 185.21 g/mol. Its IUPAC name is prop-2-enyl 5-sulfanylidene-1,2-dihydro-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-sulfanylidene-1,2-dihydro-1,2,4-triazole-3-carboxylate
PubChem CID169098297
Molecular FormulaC6H7N3O2S
Molecular Weight185.21 g/mol
Exact Mass185.03
IUPAC Nameprop-2-enyl 5-sulfanylidene-1,2-dihydro-1,2,4-triazole-3-carboxylate
SMILESC=CCOC(=O)c1nc(=S)[nH][nH]1
InChIInChI=1S/C6H7N3O2S/c1-2-3-11-5(10)4-7-6(12)9-8-4/h2H,1,3H2,(H2,7,8,9,12)
InChIKeyBZKTUDDIBHNREL-UHFFFAOYSA-N
XLogP0.81
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.21
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-sulfanylidene-1,2-dihydro-1,2,4-triazole-3-carboxylate?
The IUPAC name of prop-2-enyl 5-sulfanylidene-1,2-dihydro-1,2,4-triazole-3-carboxylate (CID 169098297) is prop-2-enyl 5-sulfanylidene-1,2-dihydro-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for prop-2-enyl 5-sulfanylidene-1,2-dihydro-1,2,4-triazole-3-carboxylate?
The canonical SMILES for prop-2-enyl 5-sulfanylidene-1,2-dihydro-1,2,4-triazole-3-carboxylate is C=CCOC(=O)c1nc(=S)[nH][nH]1.
What is the InChIKey of prop-2-enyl 5-sulfanylidene-1,2-dihydro-1,2,4-triazole-3-carboxylate?
The InChIKey is BZKTUDDIBHNREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2S/c1-2-3-11-5(10)4-7-6(12)9-8-4/h2H,1,3H2,(H2,7,8,9,12).
What are the key properties of prop-2-enyl 5-sulfanylidene-1,2-dihydro-1,2,4-triazole-3-carboxylate?
prop-2-enyl 5-sulfanylidene-1,2-dihydro-1,2,4-triazole-3-carboxylate has a molecular weight of 185.21 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-sulfanylidene-1,2-dihydro-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 169098297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).