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

C5H5N5S2 — CID 104602125

IUPAC2-methyl-5-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(-c2cnns2)nc1=S
InChIInChI=1S/C5H5N5S2/c1-10-5(11)7-4(8-10)3-2-6-9-12-3/h2H,1H3,(H,7,8,11)
InChIKeyQRFQZMXQCIYYSD-UHFFFAOYSA-N
MW199.26 g/mol
LogP1.00
Rot. Bonds1

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

2-methyl-5-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-thione (PubChem CID 104602125) has the molecular formula C5H5N5S2 and a molecular weight of 199.26 g/mol. Its IUPAC name is 2-methyl-5-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-methyl-5-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-thione
PubChem CID104602125
Molecular FormulaC5H5N5S2
Molecular Weight199.26 g/mol
Exact Mass199.00
IUPAC Name2-methyl-5-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(-c2cnns2)nc1=S
InChIInChI=1S/C5H5N5S2/c1-10-5(11)7-4(8-10)3-2-6-9-12-3/h2H,1H3,(H,7,8,11)
InChIKeyQRFQZMXQCIYYSD-UHFFFAOYSA-N
XLogP1.00
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-methyl-5-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-thione (CID 104602125) is 2-methyl-5-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-methyl-5-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-methyl-5-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-thione is Cn1[nH]c(-c2cnns2)nc1=S.
What is the InChIKey of 2-methyl-5-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-thione?
The InChIKey is QRFQZMXQCIYYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5S2/c1-10-5(11)7-4(8-10)3-2-6-9-12-3/h2H,1H3,(H,7,8,11).
What are the key properties of 2-methyl-5-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-thione?
2-methyl-5-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-thione has a molecular weight of 199.26 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 104602125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).