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

C10H17N3S2 — CID 115390137

IUPAC4-propan-2-yl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(C2CCCCS2)n[nH]c1=S
InChIInChI=1S/C10H17N3S2/c1-7(2)13-9(11-12-10(13)14)8-5-3-4-6-15-8/h7-8H,3-6H2,1-2H3,(H,12,14)
InChIKeyGNDMHZISKBASJW-UHFFFAOYSA-N
MW243.40 g/mol
LogP3.48
Rot. Bonds2

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

4-propan-2-yl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390137) has the molecular formula C10H17N3S2 and a molecular weight of 243.40 g/mol. Its IUPAC name is 4-propan-2-yl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-propan-2-yl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID115390137
Molecular FormulaC10H17N3S2
Molecular Weight243.40 g/mol
Exact Mass243.09
IUPAC Name4-propan-2-yl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(C2CCCCS2)n[nH]c1=S
InChIInChI=1S/C10H17N3S2/c1-7(2)13-9(11-12-10(13)14)8-5-3-4-6-15-8/h7-8H,3-6H2,1-2H3,(H,12,14)
InChIKeyGNDMHZISKBASJW-UHFFFAOYSA-N
XLogP3.48
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.40
LogP ≤ 53.48
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 4-propan-2-yl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-propan-2-yl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione (CID 115390137) is 4-propan-2-yl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-propan-2-yl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-propan-2-yl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione is CC(C)n1c(C2CCCCS2)n[nH]c1=S.
What is the InChIKey of 4-propan-2-yl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GNDMHZISKBASJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S2/c1-7(2)13-9(11-12-10(13)14)8-5-3-4-6-15-8/h7-8H,3-6H2,1-2H3,(H,12,14).
What are the key properties of 4-propan-2-yl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione?
4-propan-2-yl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 243.40 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).