3-(azocan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C12H22N4S — CID 43424250

IUPAC3-(azocan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(N2CCCCCCC2)n[nH]c1=S
InChIInChI=1S/C12H22N4S/c1-10(2)16-11(13-14-12(16)17)15-8-6-4-3-5-7-9-15/h10H,3-9H2,1-2H3,(H,14,17)
InChIKeyQJXFRGAYWMYYGS-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.29
Rot. Bonds2

About 3-(azocan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-(azocan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 43424250) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-(azocan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(azocan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID43424250
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name3-(azocan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(N2CCCCCCC2)n[nH]c1=S
InChIInChI=1S/C12H22N4S/c1-10(2)16-11(13-14-12(16)17)15-8-6-4-3-5-7-9-15/h10H,3-9H2,1-2H3,(H,14,17)
InChIKeyQJXFRGAYWMYYGS-UHFFFAOYSA-N
XLogP3.29
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(azocan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(azocan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 43424250) is 3-(azocan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(azocan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(azocan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(N2CCCCCCC2)n[nH]c1=S.
What is the InChIKey of 3-(azocan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is QJXFRGAYWMYYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-10(2)16-11(13-14-12(16)17)15-8-6-4-3-5-7-9-15/h10H,3-9H2,1-2H3,(H,14,17).
What are the key properties of 3-(azocan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(azocan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 254.40 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43424250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).