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

C12H21N5O2S — CID 64573065

IUPAC2-[[5-amino-4-[2-[cyclopentyl(methyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN(CCn1c(N)nnc1SCC(=O)O)C1CCCC1
InChIInChI=1S/C12H21N5O2S/c1-16(9-4-2-3-5-9)6-7-17-11(13)14-15-12(17)20-8-10(18)19/h9H,2-8H2,1H3,(H2,13,14)(H,18,19)
InChIKeySONXOENVWDAZGC-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.91
Rot. Bonds7

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

2-[[5-amino-4-[2-[cyclopentyl(methyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64573065) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[[5-amino-4-[2-[cyclopentyl(methyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-[2-[cyclopentyl(methyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64573065
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Name2-[[5-amino-4-[2-[cyclopentyl(methyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN(CCn1c(N)nnc1SCC(=O)O)C1CCCC1
InChIInChI=1S/C12H21N5O2S/c1-16(9-4-2-3-5-9)6-7-17-11(13)14-15-12(17)20-8-10(18)19/h9H,2-8H2,1H3,(H2,13,14)(H,18,19)
InChIKeySONXOENVWDAZGC-UHFFFAOYSA-N
XLogP0.91
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.91
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-[2-[cyclopentyl(methyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-[2-[cyclopentyl(methyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64573065) is 2-[[5-amino-4-[2-[cyclopentyl(methyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-[2-[cyclopentyl(methyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-[2-[cyclopentyl(methyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CN(CCn1c(N)nnc1SCC(=O)O)C1CCCC1.
What is the InChIKey of 2-[[5-amino-4-[2-[cyclopentyl(methyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is SONXOENVWDAZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-16(9-4-2-3-5-9)6-7-17-11(13)14-15-12(17)20-8-10(18)19/h9H,2-8H2,1H3,(H2,13,14)(H,18,19).
What are the key properties of 2-[[5-amino-4-[2-[cyclopentyl(methyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-[2-[cyclopentyl(methyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 299.40 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-[2-[cyclopentyl(methyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64573065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).