2-[[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C11H16N4O2S — CID 54967354

IUPAC2-[[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nncn1C1CCN2CCCC12
InChIInChI=1S/C11H16N4O2S/c16-10(17)6-18-11-13-12-7-15(11)9-3-5-14-4-1-2-8(9)14/h7-9H,1-6H2,(H,16,17)
InChIKeyMOBVZHAHWVXKPB-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.86
Rot. Bonds4

About 2-[[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 54967354) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID54967354
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name2-[[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nncn1C1CCN2CCCC12
InChIInChI=1S/C11H16N4O2S/c16-10(17)6-18-11-13-12-7-15(11)9-3-5-14-4-1-2-8(9)14/h7-9H,1-6H2,(H,16,17)
InChIKeyMOBVZHAHWVXKPB-UHFFFAOYSA-N
XLogP0.86
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid 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 2-[[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 54967354) is 2-[[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nncn1C1CCN2CCCC12.
What is the InChIKey of 2-[[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is MOBVZHAHWVXKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c16-10(17)6-18-11-13-12-7-15(11)9-3-5-14-4-1-2-8(9)14/h7-9H,1-6H2,(H,16,17).
What are the key properties of 2-[[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 268.34 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 54967354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).