2-(1,2,4-triazol-1-yl)ethylcarbamothioic S-acid

C5H8N4OS — CID 135280537

IUPAC2-(1,2,4-triazol-1-yl)ethylcarbamothioic S-acid
SMILESO=C(S)NCCn1cncn1
InChIInChI=1S/C5H8N4OS/c10-5(11)7-1-2-9-4-6-3-8-9/h3-4H,1-2H2,(H2,7,10,11)
InChIKeySZXPPNSLIMPZAW-UHFFFAOYSA-N
MW172.21 g/mol
LogP-0.08
Rot. Bonds3

About 2-(1,2,4-triazol-1-yl)ethylcarbamothioic S-acid

2-(1,2,4-triazol-1-yl)ethylcarbamothioic S-acid (PubChem CID 135280537) has the molecular formula C5H8N4OS and a molecular weight of 172.21 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)ethylcarbamothioic S-acid.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)ethylcarbamothioic S-acid
PubChem CID135280537
Molecular FormulaC5H8N4OS
Molecular Weight172.21 g/mol
Exact Mass172.04
IUPAC Name2-(1,2,4-triazol-1-yl)ethylcarbamothioic S-acid
SMILESO=C(S)NCCn1cncn1
InChIInChI=1S/C5H8N4OS/c10-5(11)7-1-2-9-4-6-3-8-9/h3-4H,1-2H2,(H2,7,10,11)
InChIKeySZXPPNSLIMPZAW-UHFFFAOYSA-N
XLogP-0.08
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)ethylcarbamothioic S-acid?
The IUPAC name of 2-(1,2,4-triazol-1-yl)ethylcarbamothioic S-acid (CID 135280537) is 2-(1,2,4-triazol-1-yl)ethylcarbamothioic S-acid.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)ethylcarbamothioic S-acid?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)ethylcarbamothioic S-acid is O=C(S)NCCn1cncn1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)ethylcarbamothioic S-acid?
The InChIKey is SZXPPNSLIMPZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4OS/c10-5(11)7-1-2-9-4-6-3-8-9/h3-4H,1-2H2,(H2,7,10,11).
What are the key properties of 2-(1,2,4-triazol-1-yl)ethylcarbamothioic S-acid?
2-(1,2,4-triazol-1-yl)ethylcarbamothioic S-acid has a molecular weight of 172.21 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)ethylcarbamothioic S-acid is sourced from PubChem (CID 135280537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).