5-(1,2,4-triazol-4-ylmethyl)-3H-1,3,4-thiadiazole-2-thione

C5H5N5S2 — CID 102224792

IUPAC5-(1,2,4-triazol-4-ylmethyl)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(Cn2cnnc2)s1
InChIInChI=1S/C5H5N5S2/c11-5-9-8-4(12-5)1-10-2-6-7-3-10/h2-3H,1H2,(H,9,11)
InChIKeyXZZHUUAXPYEFGM-UHFFFAOYSA-N
MW199.26 g/mol
LogP0.84
Rot. Bonds2

About 5-(1,2,4-triazol-4-ylmethyl)-3H-1,3,4-thiadiazole-2-thione

5-(1,2,4-triazol-4-ylmethyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 102224792) has the molecular formula C5H5N5S2 and a molecular weight of 199.26 g/mol. Its IUPAC name is 5-(1,2,4-triazol-4-ylmethyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(1,2,4-triazol-4-ylmethyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID102224792
Molecular FormulaC5H5N5S2
Molecular Weight199.26 g/mol
Exact Mass199.00
IUPAC Name5-(1,2,4-triazol-4-ylmethyl)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(Cn2cnnc2)s1
InChIInChI=1S/C5H5N5S2/c11-5-9-8-4(12-5)1-10-2-6-7-3-10/h2-3H,1H2,(H,9,11)
InChIKeyXZZHUUAXPYEFGM-UHFFFAOYSA-N
XLogP0.84
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(imidazol-1-ylmethyl)-3H-1,3,4-thiadiazole-2-thione
CID 118428593
5-[2-(benzimidazol-1-yl)ethyl]-3H-1,3,4-thiadiazole-2-thione
CID 156905621
(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanesulfonic acid
CID 21328821
5-[[4-(2-sulfanylethenyl)phenyl]methyl]-3H-1,3,4-thiadiazole-2-thione
CID 173116034
5-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methyl]-3H-1,3,4-thiadiazole-2-thione
CID 23007330
5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3H-1,3,4-thiadiazole-2-thione
CID 173411587
5-[[4-(trifluoromethyl)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione
CID 141471118
5-(2-imidazol-1-ylethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
CID 14298067
3,4-dimethyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one
CID 71455459
5-(1-ethyl-5-methylpyrazol-3-yl)-3H-1,3,4-thiadiazole-2-thione
CID 23007162
4-methyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one
CID 10063752
5-(1,3-diethylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione
CID 23007186

Frequently Asked Questions

What is the IUPAC name of 5-(1,2,4-triazol-4-ylmethyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(1,2,4-triazol-4-ylmethyl)-3H-1,3,4-thiadiazole-2-thione (CID 102224792) is 5-(1,2,4-triazol-4-ylmethyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(1,2,4-triazol-4-ylmethyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(1,2,4-triazol-4-ylmethyl)-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(Cn2cnnc2)s1.
What is the InChIKey of 5-(1,2,4-triazol-4-ylmethyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is XZZHUUAXPYEFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5S2/c11-5-9-8-4(12-5)1-10-2-6-7-3-10/h2-3H,1H2,(H,9,11).
What are the key properties of 5-(1,2,4-triazol-4-ylmethyl)-3H-1,3,4-thiadiazole-2-thione?
5-(1,2,4-triazol-4-ylmethyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 199.26 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,4-triazol-4-ylmethyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 102224792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).