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

C9H16N4S — CID 80638451

IUPAC2-[3-(thian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESNCCc1nc(C2CCCCS2)n[nH]1
InChIInChI=1S/C9H16N4S/c10-5-4-8-11-9(13-12-8)7-3-1-2-6-14-7/h7H,1-6,10H2,(H,11,12,13)
InChIKeyDINGLLNKSJVWTG-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.26
Rot. Bonds3

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

2-[3-(thian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine (PubChem CID 80638451) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 2-[3-(thian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(thian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine
PubChem CID80638451
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name2-[3-(thian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESNCCc1nc(C2CCCCS2)n[nH]1
InChIInChI=1S/C9H16N4S/c10-5-4-8-11-9(13-12-8)7-3-1-2-6-14-7/h7H,1-6,10H2,(H,11,12,13)
InChIKeyDINGLLNKSJVWTG-UHFFFAOYSA-N
XLogP1.26
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(thian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine?
The IUPAC name of 2-[3-(thian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine (CID 80638451) is 2-[3-(thian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine.
What is the SMILES notation for 2-[3-(thian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine?
The canonical SMILES for 2-[3-(thian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine is NCCc1nc(C2CCCCS2)n[nH]1.
What is the InChIKey of 2-[3-(thian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine?
The InChIKey is DINGLLNKSJVWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c10-5-4-8-11-9(13-12-8)7-3-1-2-6-14-7/h7H,1-6,10H2,(H,11,12,13).
What are the key properties of 2-[3-(thian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine?
2-[3-(thian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine has a molecular weight of 212.32 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(thian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine is sourced from PubChem (CID 80638451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).