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

C11H19N5O2S — CID 64572620

IUPAC2-[[5-amino-4-[(1-ethylpyrrolidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCN1CCC(Cn2c(N)nnc2SCC(=O)O)C1
InChIInChI=1S/C11H19N5O2S/c1-2-15-4-3-8(5-15)6-16-10(12)13-14-11(16)19-7-9(17)18/h8H,2-7H2,1H3,(H2,12,13)(H,17,18)
InChIKeyHCYRZAMUEVQLOM-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.38
Rot. Bonds6

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

2-[[5-amino-4-[(1-ethylpyrrolidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64572620) has the molecular formula C11H19N5O2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[[5-amino-4-[(1-ethylpyrrolidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-[(1-ethylpyrrolidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64572620
Molecular FormulaC11H19N5O2S
Molecular Weight285.37 g/mol
Exact Mass285.13
IUPAC Name2-[[5-amino-4-[(1-ethylpyrrolidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCN1CCC(Cn2c(N)nnc2SCC(=O)O)C1
InChIInChI=1S/C11H19N5O2S/c1-2-15-4-3-8(5-15)6-16-10(12)13-14-11(16)19-7-9(17)18/h8H,2-7H2,1H3,(H2,12,13)(H,17,18)
InChIKeyHCYRZAMUEVQLOM-UHFFFAOYSA-N
XLogP0.38
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 ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[5-amino-4-[(4-ethylmorpholin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114401293
2-[1-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336707
2-[5-ethyl-1-[(1-ethylpyrrolidin-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81336546
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-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107298393
2-[[5-ethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60855449
2-[[5-amino-4-[(1-methylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114137858
2-[1-[(1-ethylpiperidin-4-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337410
2-[[4-[(1-ethylpiperidin-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896184
2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43371224
2-[[5-amino-4-(2,2-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103465045
2-[[5-amino-4-[2-(cyclopropylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572002

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-[(1-ethylpyrrolidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-[(1-ethylpyrrolidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64572620) is 2-[[5-amino-4-[(1-ethylpyrrolidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-[(1-ethylpyrrolidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-[(1-ethylpyrrolidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCN1CCC(Cn2c(N)nnc2SCC(=O)O)C1.
What is the InChIKey of 2-[[5-amino-4-[(1-ethylpyrrolidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is HCYRZAMUEVQLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2S/c1-2-15-4-3-8(5-15)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-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-[(1-ethylpyrrolidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 285.37 g/mol, XLogP of 0.38, 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-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64572620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).