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

C9H16N4S — CID 80638279

IUPAC1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1n[nH]c(C2CCCCS2)n1
InChIInChI=1S/C9H16N4S/c1-6(10)8-11-9(13-12-8)7-4-2-3-5-14-7/h6-7H,2-5,10H2,1H3,(H,11,12,13)
InChIKeyQOHRZSFNFLCZSZ-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.78
Rot. Bonds2

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

1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine (PubChem CID 80638279) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine
PubChem CID80638279
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1n[nH]c(C2CCCCS2)n1
InChIInChI=1S/C9H16N4S/c1-6(10)8-11-9(13-12-8)7-4-2-3-5-14-7/h6-7H,2-5,10H2,1H3,(H,11,12,13)
InChIKeyQOHRZSFNFLCZSZ-UHFFFAOYSA-N
XLogP1.78
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine (CID 80638279) is 1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine is CC(N)c1n[nH]c(C2CCCCS2)n1.
What is the InChIKey of 1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is QOHRZSFNFLCZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-6(10)8-11-9(13-12-8)7-4-2-3-5-14-7/h6-7H,2-5,10H2,1H3,(H,11,12,13).
What are the key properties of 1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine?
1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 212.32 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 80638279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).