S-[2-[(5-acetamido-1H-1,2,4-triazol-3-yl)-methylamino]ethyl] ethanethioate

C9H15N5O2S — CID 14893655

IUPACS-[2-[(5-acetamido-1H-1,2,4-triazol-3-yl)-methylamino]ethyl] ethanethioate
SMILESCC(=O)Nc1nc(N(C)CCSC(C)=O)n[nH]1
InChIInChI=1S/C9H15N5O2S/c1-6(15)10-8-11-9(13-12-8)14(3)4-5-17-7(2)16/h4-5H2,1-3H3,(H2,10,11,12,13,15)
InChIKeyYSNCBJQWAKCSIZ-UHFFFAOYSA-N
MW257.32 g/mol
LogP0.48
Rot. Bonds5

About S-[2-[(5-acetamido-1H-1,2,4-triazol-3-yl)-methylamino]ethyl] ethanethioate

S-[2-[(5-acetamido-1H-1,2,4-triazol-3-yl)-methylamino]ethyl] ethanethioate (PubChem CID 14893655) has the molecular formula C9H15N5O2S and a molecular weight of 257.32 g/mol. Its IUPAC name is S-[2-[(5-acetamido-1H-1,2,4-triazol-3-yl)-methylamino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[(5-acetamido-1H-1,2,4-triazol-3-yl)-methylamino]ethyl] ethanethioate
PubChem CID14893655
Molecular FormulaC9H15N5O2S
Molecular Weight257.32 g/mol
Exact Mass257.09
IUPAC NameS-[2-[(5-acetamido-1H-1,2,4-triazol-3-yl)-methylamino]ethyl] ethanethioate
SMILESCC(=O)Nc1nc(N(C)CCSC(C)=O)n[nH]1
InChIInChI=1S/C9H15N5O2S/c1-6(15)10-8-11-9(13-12-8)14(3)4-5-17-7(2)16/h4-5H2,1-3H3,(H2,10,11,12,13,15)
InChIKeyYSNCBJQWAKCSIZ-UHFFFAOYSA-N
XLogP0.48
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[(5-acetamido-1H-1,2,4-triazol-3-yl)-methylamino]ethyl] ethanethioate?
The IUPAC name of S-[2-[(5-acetamido-1H-1,2,4-triazol-3-yl)-methylamino]ethyl] ethanethioate (CID 14893655) is S-[2-[(5-acetamido-1H-1,2,4-triazol-3-yl)-methylamino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[(5-acetamido-1H-1,2,4-triazol-3-yl)-methylamino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[(5-acetamido-1H-1,2,4-triazol-3-yl)-methylamino]ethyl] ethanethioate is CC(=O)Nc1nc(N(C)CCSC(C)=O)n[nH]1.
What is the InChIKey of S-[2-[(5-acetamido-1H-1,2,4-triazol-3-yl)-methylamino]ethyl] ethanethioate?
The InChIKey is YSNCBJQWAKCSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2S/c1-6(15)10-8-11-9(13-12-8)14(3)4-5-17-7(2)16/h4-5H2,1-3H3,(H2,10,11,12,13,15).
What are the key properties of S-[2-[(5-acetamido-1H-1,2,4-triazol-3-yl)-methylamino]ethyl] ethanethioate?
S-[2-[(5-acetamido-1H-1,2,4-triazol-3-yl)-methylamino]ethyl] ethanethioate has a molecular weight of 257.32 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(5-acetamido-1H-1,2,4-triazol-3-yl)-methylamino]ethyl] ethanethioate is sourced from PubChem (CID 14893655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).