4-methyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C7H7N3S2 — CID 721926

IUPAC4-methyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C7H7N3S2/c1-10-6(8-9-7(10)11)5-3-2-4-12-5/h2-4H,1H3,(H,9,11)
InChIKeyGTZYOWSGQWQEEJ-UHFFFAOYSA-N
MW197.29 g/mol
LogP2.21
Rot. Bonds1

About 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-methyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 721926) has the molecular formula C7H7N3S2 and a molecular weight of 197.29 g/mol. Its IUPAC name is 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID721926
Molecular FormulaC7H7N3S2
Molecular Weight197.29 g/mol
Exact Mass197.01
IUPAC Name4-methyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C7H7N3S2/c1-10-6(8-9-7(10)11)5-3-2-4-12-5/h2-4H,1H3,(H,9,11)
InChIKeyGTZYOWSGQWQEEJ-UHFFFAOYSA-N
XLogP2.21
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.29
LogP ≤ 52.21
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-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 721926) is 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is Cn1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is GTZYOWSGQWQEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3S2/c1-10-6(8-9-7(10)11)5-3-2-4-12-5/h2-4H,1H3,(H,9,11).
What are the key properties of 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-methyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 197.29 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 721926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).