prop-2-enyl (2S,4S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate

C12H18N4O2S2 — CID 101125894

IUPACprop-2-enyl (2S,4S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](S)C[C@H]1CSc1nncn1C
InChIInChI=1S/C12H18N4O2S2/c1-3-4-18-12(17)16-6-10(19)5-9(16)7-20-11-14-13-8-15(11)2/h3,8-10,19H,1,4-7H2,2H3/t9-,10-/m0/s1
InChIKeyRUJOYMUKEITCTB-UWVGGRQHSA-N
MW314.44 g/mol
LogP1.60
Rot. Bonds5

About prop-2-enyl (2S,4S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 101125894) has the molecular formula C12H18N4O2S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID101125894
Molecular FormulaC12H18N4O2S2
Molecular Weight314.44 g/mol
Exact Mass314.09
IUPAC Nameprop-2-enyl (2S,4S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](S)C[C@H]1CSc1nncn1C
InChIInChI=1S/C12H18N4O2S2/c1-3-4-18-12(17)16-6-10(19)5-9(16)7-20-11-14-13-8-15(11)2/h3,8-10,19H,1,4-7H2,2H3/t9-,10-/m0/s1
InChIKeyRUJOYMUKEITCTB-UWVGGRQHSA-N
XLogP1.60
TPSA60.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze prop-2-enyl (2S,4S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 101125894) is prop-2-enyl (2S,4S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](S)C[C@H]1CSc1nncn1C.
What is the InChIKey of prop-2-enyl (2S,4S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is RUJOYMUKEITCTB-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H18N4O2S2/c1-3-4-18-12(17)16-6-10(19)5-9(16)7-20-11-14-13-8-15(11)2/h3,8-10,19H,1,4-7H2,2H3/t9-,10-/m0/s1.
What are the key properties of prop-2-enyl (2S,4S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 314.44 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 101125894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).