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

C10H17N5O2S — CID 64572831

IUPAC2-[[5-amino-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN1CCC(n2c(N)nnc2SCC(=O)O)CC1
InChIInChI=1S/C10H17N5O2S/c1-14-4-2-7(3-5-14)15-9(11)12-13-10(15)18-6-8(16)17/h7H,2-6H2,1H3,(H2,11,12)(H,16,17)
InChIKeyOKGGYEUTDOKEIE-UHFFFAOYSA-N
MW271.35 g/mol
LogP0.30
Rot. Bonds4

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

2-[[5-amino-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64572831) has the molecular formula C10H17N5O2S and a molecular weight of 271.35 g/mol. Its IUPAC name is 2-[[5-amino-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64572831
Molecular FormulaC10H17N5O2S
Molecular Weight271.35 g/mol
Exact Mass271.11
IUPAC Name2-[[5-amino-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN1CCC(n2c(N)nnc2SCC(=O)O)CC1
InChIInChI=1S/C10H17N5O2S/c1-14-4-2-7(3-5-14)15-9(11)12-13-10(15)18-6-8(16)17/h7H,2-6H2,1H3,(H2,11,12)(H,16,17)
InChIKeyOKGGYEUTDOKEIE-UHFFFAOYSA-N
XLogP0.30
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 50.30
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-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64572831) is 2-[[5-amino-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CN1CCC(n2c(N)nnc2SCC(=O)O)CC1.
What is the InChIKey of 2-[[5-amino-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is OKGGYEUTDOKEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O2S/c1-14-4-2-7(3-5-14)15-9(11)12-13-10(15)18-6-8(16)17/h7H,2-6H2,1H3,(H2,11,12)(H,16,17).
What are the key properties of 2-[[5-amino-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 271.35 g/mol, XLogP of 0.30, 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-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64572831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).