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

C8H13N5O2S — CID 19827341

IUPACS-[1-[(5-acetamido-1H-1,2,4-triazol-3-yl)amino]ethyl] ethanethioate
SMILESCC(=O)Nc1nc(NC(C)SC(C)=O)n[nH]1
InChIInChI=1S/C8H13N5O2S/c1-4(14)9-7-11-8(13-12-7)10-5(2)16-6(3)15/h5H,1-3H3,(H3,9,10,11,12,13,14)
InChIKeyLTRJHWNBHQQJLR-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.80
Rot. Bonds4

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

S-[1-[(5-acetamido-1H-1,2,4-triazol-3-yl)amino]ethyl] ethanethioate (PubChem CID 19827341) has the molecular formula C8H13N5O2S and a molecular weight of 243.29 g/mol. Its IUPAC name is S-[1-[(5-acetamido-1H-1,2,4-triazol-3-yl)amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[1-[(5-acetamido-1H-1,2,4-triazol-3-yl)amino]ethyl] ethanethioate
PubChem CID19827341
Molecular FormulaC8H13N5O2S
Molecular Weight243.29 g/mol
Exact Mass243.08
IUPAC NameS-[1-[(5-acetamido-1H-1,2,4-triazol-3-yl)amino]ethyl] ethanethioate
SMILESCC(=O)Nc1nc(NC(C)SC(C)=O)n[nH]1
InChIInChI=1S/C8H13N5O2S/c1-4(14)9-7-11-8(13-12-7)10-5(2)16-6(3)15/h5H,1-3H3,(H3,9,10,11,12,13,14)
InChIKeyLTRJHWNBHQQJLR-UHFFFAOYSA-N
XLogP0.80
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[1-[(5-acetamido-1H-1,2,4-triazol-3-yl)amino]ethyl] ethanethioate?
The IUPAC name of S-[1-[(5-acetamido-1H-1,2,4-triazol-3-yl)amino]ethyl] ethanethioate (CID 19827341) is S-[1-[(5-acetamido-1H-1,2,4-triazol-3-yl)amino]ethyl] ethanethioate.
What is the SMILES notation for S-[1-[(5-acetamido-1H-1,2,4-triazol-3-yl)amino]ethyl] ethanethioate?
The canonical SMILES for S-[1-[(5-acetamido-1H-1,2,4-triazol-3-yl)amino]ethyl] ethanethioate is CC(=O)Nc1nc(NC(C)SC(C)=O)n[nH]1.
What is the InChIKey of S-[1-[(5-acetamido-1H-1,2,4-triazol-3-yl)amino]ethyl] ethanethioate?
The InChIKey is LTRJHWNBHQQJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O2S/c1-4(14)9-7-11-8(13-12-7)10-5(2)16-6(3)15/h5H,1-3H3,(H3,9,10,11,12,13,14).
What are the key properties of S-[1-[(5-acetamido-1H-1,2,4-triazol-3-yl)amino]ethyl] ethanethioate?
S-[1-[(5-acetamido-1H-1,2,4-triazol-3-yl)amino]ethyl] ethanethioate has a molecular weight of 243.29 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[(5-acetamido-1H-1,2,4-triazol-3-yl)amino]ethyl] ethanethioate is sourced from PubChem (CID 19827341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).