1-(3-amino-1H-1,2,4-triazol-5-yl)ethanethiol

C4H8N4S — CID 57300850

IUPAC1-(3-amino-1H-1,2,4-triazol-5-yl)ethanethiol
SMILESCC(S)c1nc(N)n[nH]1
InChIInChI=1S/C4H8N4S/c1-2(9)3-6-4(5)8-7-3/h2,9H,1H3,(H3,5,6,7,8)
InChIKeyWFPVBLMXQVAUJJ-UHFFFAOYSA-N
MW144.20 g/mol
LogP0.38
Rot. Bonds1

About 1-(3-amino-1H-1,2,4-triazol-5-yl)ethanethiol

1-(3-amino-1H-1,2,4-triazol-5-yl)ethanethiol (PubChem CID 57300850) has the molecular formula C4H8N4S and a molecular weight of 144.20 g/mol. Its IUPAC name is 1-(3-amino-1H-1,2,4-triazol-5-yl)ethanethiol.

Molecular Properties

Compound Name1-(3-amino-1H-1,2,4-triazol-5-yl)ethanethiol
PubChem CID57300850
Molecular FormulaC4H8N4S
Molecular Weight144.20 g/mol
Exact Mass144.05
IUPAC Name1-(3-amino-1H-1,2,4-triazol-5-yl)ethanethiol
SMILESCC(S)c1nc(N)n[nH]1
InChIInChI=1S/C4H8N4S/c1-2(9)3-6-4(5)8-7-3/h2,9H,1H3,(H3,5,6,7,8)
InChIKeyWFPVBLMXQVAUJJ-UHFFFAOYSA-N
XLogP0.38
TPSA67.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.20
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1H-1,2,4-triazol-5-yl)ethanethiol?
The IUPAC name of 1-(3-amino-1H-1,2,4-triazol-5-yl)ethanethiol (CID 57300850) is 1-(3-amino-1H-1,2,4-triazol-5-yl)ethanethiol.
What is the SMILES notation for 1-(3-amino-1H-1,2,4-triazol-5-yl)ethanethiol?
The canonical SMILES for 1-(3-amino-1H-1,2,4-triazol-5-yl)ethanethiol is CC(S)c1nc(N)n[nH]1.
What is the InChIKey of 1-(3-amino-1H-1,2,4-triazol-5-yl)ethanethiol?
The InChIKey is WFPVBLMXQVAUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N4S/c1-2(9)3-6-4(5)8-7-3/h2,9H,1H3,(H3,5,6,7,8).
What are the key properties of 1-(3-amino-1H-1,2,4-triazol-5-yl)ethanethiol?
1-(3-amino-1H-1,2,4-triazol-5-yl)ethanethiol has a molecular weight of 144.20 g/mol, XLogP of 0.38, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1H-1,2,4-triazol-5-yl)ethanethiol is sourced from PubChem (CID 57300850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).