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

C8H13N3S2 — CID 115389424

IUPAC4-methyl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(C2CCCCS2)n[nH]c1=S
InChIInChI=1S/C8H13N3S2/c1-11-7(9-10-8(11)12)6-4-2-3-5-13-6/h6H,2-5H2,1H3,(H,10,12)
InChIKeyAWHQGPASSBGRNK-UHFFFAOYSA-N
MW215.35 g/mol
LogP2.44
Rot. Bonds1

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

4-methyl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 115389424) has the molecular formula C8H13N3S2 and a molecular weight of 215.35 g/mol. Its IUPAC name is 4-methyl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID115389424
Molecular FormulaC8H13N3S2
Molecular Weight215.35 g/mol
Exact Mass215.06
IUPAC Name4-methyl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(C2CCCCS2)n[nH]c1=S
InChIInChI=1S/C8H13N3S2/c1-11-7(9-10-8(11)12)6-4-2-3-5-13-6/h6H,2-5H2,1H3,(H,10,12)
InChIKeyAWHQGPASSBGRNK-UHFFFAOYSA-N
XLogP2.44
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.35
LogP ≤ 52.44
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-methyl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione (CID 115389424) is 4-methyl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione is Cn1c(C2CCCCS2)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is AWHQGPASSBGRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S2/c1-11-7(9-10-8(11)12)6-4-2-3-5-13-6/h6H,2-5H2,1H3,(H,10,12).
What are the key properties of 4-methyl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 215.35 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).