2-[[5-amino-4-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C11H19N5O2S — CID 64572405

IUPAC2-[[5-amino-4-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCN1CCCC1Cn1c(N)nnc1SCC(=O)O
InChIInChI=1S/C11H19N5O2S/c1-2-15-5-3-4-8(15)6-16-10(12)13-14-11(16)19-7-9(17)18/h8H,2-7H2,1H3,(H2,12,13)(H,17,18)
InChIKeyHVSMMAOITKVCDN-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.52
Rot. Bonds6

About 2-[[5-amino-4-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-amino-4-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64572405) has the molecular formula C11H19N5O2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[[5-amino-4-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64572405
Molecular FormulaC11H19N5O2S
Molecular Weight285.37 g/mol
Exact Mass285.13
IUPAC Name2-[[5-amino-4-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCN1CCCC1Cn1c(N)nnc1SCC(=O)O
InChIInChI=1S/C11H19N5O2S/c1-2-15-5-3-4-8(15)6-16-10(12)13-14-11(16)19-7-9(17)18/h8H,2-7H2,1H3,(H2,12,13)(H,17,18)
InChIKeyHVSMMAOITKVCDN-UHFFFAOYSA-N
XLogP0.52
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64572405) is 2-[[5-amino-4-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCN1CCCC1Cn1c(N)nnc1SCC(=O)O.
What is the InChIKey of 2-[[5-amino-4-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is HVSMMAOITKVCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2S/c1-2-15-5-3-4-8(15)6-16-10(12)13-14-11(16)19-7-9(17)18/h8H,2-7H2,1H3,(H2,12,13)(H,17,18).
What are the key properties of 2-[[5-amino-4-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 285.37 g/mol, XLogP of 0.52, 6 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-ethylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64572405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).