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

C7H7N3S2 — CID 104601889

IUPAC2-methyl-5-thiophen-3-yl-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(-c2ccsc2)nc1=S
InChIInChI=1S/C7H7N3S2/c1-10-7(11)8-6(9-10)5-2-3-12-4-5/h2-4H,1H3,(H,8,9,11)
InChIKeyYKVMSMKWQJJJIJ-UHFFFAOYSA-N
MW197.29 g/mol
LogP2.21
Rot. Bonds1

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

2-methyl-5-thiophen-3-yl-1H-1,2,4-triazole-3-thione (PubChem CID 104601889) has the molecular formula C7H7N3S2 and a molecular weight of 197.29 g/mol. Its IUPAC name is 2-methyl-5-thiophen-3-yl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-methyl-5-thiophen-3-yl-1H-1,2,4-triazole-3-thione
PubChem CID104601889
Molecular FormulaC7H7N3S2
Molecular Weight197.29 g/mol
Exact Mass197.01
IUPAC Name2-methyl-5-thiophen-3-yl-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(-c2ccsc2)nc1=S
InChIInChI=1S/C7H7N3S2/c1-10-7(11)8-6(9-10)5-2-3-12-4-5/h2-4H,1H3,(H,8,9,11)
InChIKeyYKVMSMKWQJJJIJ-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 2-methyl-5-thiophen-3-yl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-methyl-5-thiophen-3-yl-1H-1,2,4-triazole-3-thione (CID 104601889) is 2-methyl-5-thiophen-3-yl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-methyl-5-thiophen-3-yl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-methyl-5-thiophen-3-yl-1H-1,2,4-triazole-3-thione is Cn1[nH]c(-c2ccsc2)nc1=S.
What is the InChIKey of 2-methyl-5-thiophen-3-yl-1H-1,2,4-triazole-3-thione?
The InChIKey is YKVMSMKWQJJJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3S2/c1-10-7(11)8-6(9-10)5-2-3-12-4-5/h2-4H,1H3,(H,8,9,11).
What are the key properties of 2-methyl-5-thiophen-3-yl-1H-1,2,4-triazole-3-thione?
2-methyl-5-thiophen-3-yl-1H-1,2,4-triazole-3-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 2-methyl-5-thiophen-3-yl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 104601889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).