2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethanethiol

C6H12N4S — CID 57200883

IUPAC2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethanethiol
SMILESCC(NCCS)c1ncn[nH]1
InChIInChI=1S/C6H12N4S/c1-5(7-2-3-11)6-8-4-9-10-6/h4-5,7,11H,2-3H2,1H3,(H,8,9,10)
InChIKeyZRFIYSNDXOQHDH-UHFFFAOYSA-N
MW172.26 g/mol
LogP0.39
Rot. Bonds4

About 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethanethiol

2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethanethiol (PubChem CID 57200883) has the molecular formula C6H12N4S and a molecular weight of 172.26 g/mol. Its IUPAC name is 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethanethiol.

Molecular Properties

Compound Name2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethanethiol
PubChem CID57200883
Molecular FormulaC6H12N4S
Molecular Weight172.26 g/mol
Exact Mass172.08
IUPAC Name2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethanethiol
SMILESCC(NCCS)c1ncn[nH]1
InChIInChI=1S/C6H12N4S/c1-5(7-2-3-11)6-8-4-9-10-6/h4-5,7,11H,2-3H2,1H3,(H,8,9,10)
InChIKeyZRFIYSNDXOQHDH-UHFFFAOYSA-N
XLogP0.39
TPSA53.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.26
LogP ≤ 50.39
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 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethanethiol?
The IUPAC name of 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethanethiol (CID 57200883) is 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethanethiol.
What is the SMILES notation for 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethanethiol?
The canonical SMILES for 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethanethiol is CC(NCCS)c1ncn[nH]1.
What is the InChIKey of 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethanethiol?
The InChIKey is ZRFIYSNDXOQHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4S/c1-5(7-2-3-11)6-8-4-9-10-6/h4-5,7,11H,2-3H2,1H3,(H,8,9,10).
What are the key properties of 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethanethiol?
2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethanethiol has a molecular weight of 172.26 g/mol, XLogP of 0.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethanethiol is sourced from PubChem (CID 57200883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).