2-[[5-amino-4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H19N5O2S — CID 64573919

IUPAC2-[[5-amino-4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1nnc(SCC(=O)O)n1C1CCN2CCCCC12
InChIInChI=1S/C12H19N5O2S/c13-11-14-15-12(20-7-10(18)19)17(11)9-4-6-16-5-2-1-3-8(9)16/h8-9H,1-7H2,(H2,13,14)(H,18,19)
InChIKeyAVILSEQMJMWKER-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.84
Rot. Bonds4

About 2-[[5-amino-4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-amino-4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64573919) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[[5-amino-4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64573919
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC Name2-[[5-amino-4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1nnc(SCC(=O)O)n1C1CCN2CCCCC12
InChIInChI=1S/C12H19N5O2S/c13-11-14-15-12(20-7-10(18)19)17(11)9-4-6-16-5-2-1-3-8(9)16/h8-9H,1-7H2,(H2,13,14)(H,18,19)
InChIKeyAVILSEQMJMWKER-UHFFFAOYSA-N
XLogP0.84
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-amino-4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[4-(1,2,3,5,6,7,8,8a-Octahydroindolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61516270
2-[[4-(1,2,3,5,6,7,8,8a-Octahydroindolizin-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61516271
2-[[4-(1,2,3,5,6,7,8,8a-Octahydroindolizin-1-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61516272
2-[1-(1,2,3,5,6,7,8,8a-Octahydroindolizin-1-yl)tetrazol-5-yl]sulfanylacetic acid
CID 61516397
2-[[5-Amino-4-[3-(2-methylpiperidin-1-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571786
2-[[5-Amino-4-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572209
2-[[5-Amino-4-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572405
2-[[5-Amino-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572831
2-[[5-Amino-4-[2-[cyclopentyl(methyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573065
2-[[5-Amino-4-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573073
2-[[5-Amino-4-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573277
2-[(5-Amino-4-octan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 64573495

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64573919) is 2-[[5-amino-4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Nc1nnc(SCC(=O)O)n1C1CCN2CCCCC12.
What is the InChIKey of 2-[[5-amino-4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is AVILSEQMJMWKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S/c13-11-14-15-12(20-7-10(18)19)17(11)9-4-6-16-5-2-1-3-8(9)16/h8-9H,1-7H2,(H2,13,14)(H,18,19).
What are the key properties of 2-[[5-amino-4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 297.38 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64573919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).