2-[3-(thiolan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine

C8H14N4S — CID 80638280

IUPAC2-[3-(thiolan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESNCCc1nc(C2CCCS2)n[nH]1
InChIInChI=1S/C8H14N4S/c9-4-3-7-10-8(12-11-7)6-2-1-5-13-6/h6H,1-5,9H2,(H,10,11,12)
InChIKeyRROBJUDBTKSLNI-UHFFFAOYSA-N
MW198.29 g/mol
LogP0.87
Rot. Bonds3

About 2-[3-(thiolan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine

2-[3-(thiolan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine (PubChem CID 80638280) has the molecular formula C8H14N4S and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-[3-(thiolan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(thiolan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine
PubChem CID80638280
Molecular FormulaC8H14N4S
Molecular Weight198.29 g/mol
Exact Mass198.09
IUPAC Name2-[3-(thiolan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESNCCc1nc(C2CCCS2)n[nH]1
InChIInChI=1S/C8H14N4S/c9-4-3-7-10-8(12-11-7)6-2-1-5-13-6/h6H,1-5,9H2,(H,10,11,12)
InChIKeyRROBJUDBTKSLNI-UHFFFAOYSA-N
XLogP0.87
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(thiolan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine?
The IUPAC name of 2-[3-(thiolan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine (CID 80638280) is 2-[3-(thiolan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine.
What is the SMILES notation for 2-[3-(thiolan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine?
The canonical SMILES for 2-[3-(thiolan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine is NCCc1nc(C2CCCS2)n[nH]1.
What is the InChIKey of 2-[3-(thiolan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine?
The InChIKey is RROBJUDBTKSLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S/c9-4-3-7-10-8(12-11-7)6-2-1-5-13-6/h6H,1-5,9H2,(H,10,11,12).
What are the key properties of 2-[3-(thiolan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine?
2-[3-(thiolan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine has a molecular weight of 198.29 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(thiolan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine is sourced from PubChem (CID 80638280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).