2-[[4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C9H12N4O3S — CID 63661778

IUPAC2-[[4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nncn1C1CCC(=O)NC1
InChIInChI=1S/C9H12N4O3S/c14-7-2-1-6(3-10-7)13-5-11-12-9(13)17-4-8(15)16/h5-6H,1-4H2,(H,10,14)(H,15,16)
InChIKeyPKFQAOTUOISNFG-UHFFFAOYSA-N
MW256.29 g/mol
LogP-0.09
Rot. Bonds4

About 2-[[4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 63661778) has the molecular formula C9H12N4O3S and a molecular weight of 256.29 g/mol. Its IUPAC name is 2-[[4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID63661778
Molecular FormulaC9H12N4O3S
Molecular Weight256.29 g/mol
Exact Mass256.06
IUPAC Name2-[[4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nncn1C1CCC(=O)NC1
InChIInChI=1S/C9H12N4O3S/c14-7-2-1-6(3-10-7)13-5-11-12-9(13)17-4-8(15)16/h5-6H,1-4H2,(H,10,14)(H,15,16)
InChIKeyPKFQAOTUOISNFG-UHFFFAOYSA-N
XLogP-0.09
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 63661778) is 2-[[4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nncn1C1CCC(=O)NC1.
What is the InChIKey of 2-[[4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is PKFQAOTUOISNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3S/c14-7-2-1-6(3-10-7)13-5-11-12-9(13)17-4-8(15)16/h5-6H,1-4H2,(H,10,14)(H,15,16).
What are the key properties of 2-[[4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 256.29 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 63661778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).