2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone

C9H15N5OS — CID 2414940

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESNc1nc(SCC(=O)N2CCCCC2)n[nH]1
InChIInChI=1S/C9H15N5OS/c10-8-11-9(13-12-8)16-6-7(15)14-4-2-1-3-5-14/h1-6H2,(H3,10,11,12,13)
InChIKeyQLIOZZMNVGDCHA-UHFFFAOYSA-N
MW241.32 g/mol
LogP0.49
Rot. Bonds3

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 2414940) has the molecular formula C9H15N5OS and a molecular weight of 241.32 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
PubChem CID2414940
Molecular FormulaC9H15N5OS
Molecular Weight241.32 g/mol
Exact Mass241.10
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESNc1nc(SCC(=O)N2CCCCC2)n[nH]1
InChIInChI=1S/C9H15N5OS/c10-8-11-9(13-12-8)16-6-7(15)14-4-2-1-3-5-14/h1-6H2,(H3,10,11,12,13)
InChIKeyQLIOZZMNVGDCHA-UHFFFAOYSA-N
XLogP0.49
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone (CID 2414940) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone is Nc1nc(SCC(=O)N2CCCCC2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is QLIOZZMNVGDCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5OS/c10-8-11-9(13-12-8)16-6-7(15)14-4-2-1-3-5-14/h1-6H2,(H3,10,11,12,13).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 241.32 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 2414940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).