4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]-1H-1,2,4-triazole-5-thione

C8H10N4OS — CID 131101917

IUPAC4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1nc(C)c(Cn2cn[nH]c2=S)o1
InChIInChI=1S/C8H10N4OS/c1-5-7(13-6(2)10-5)3-12-4-9-11-8(12)14/h4H,3H2,1-2H3,(H,11,14)
InChIKeyRZJGNLVQEOXJRF-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.59
Rot. Bonds2

About 4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]-1H-1,2,4-triazole-5-thione

4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 131101917) has the molecular formula C8H10N4OS and a molecular weight of 210.26 g/mol. Its IUPAC name is 4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID131101917
Molecular FormulaC8H10N4OS
Molecular Weight210.26 g/mol
Exact Mass210.06
IUPAC Name4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1nc(C)c(Cn2cn[nH]c2=S)o1
InChIInChI=1S/C8H10N4OS/c1-5-7(13-6(2)10-5)3-12-4-9-11-8(12)14/h4H,3H2,1-2H3,(H,11,14)
InChIKeyRZJGNLVQEOXJRF-UHFFFAOYSA-N
XLogP1.59
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 23459203
4-[(2-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 61414100
4-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione
CID 83530398
4-(3-methyl-2-propan-2-ylbutyl)-1H-1,2,4-triazole-5-thione
CID 102906694
4-(2,2-dimethylbutyl)-1H-1,2,4-triazole-5-thione
CID 103462807
4-(5-methylhexyl)-1H-1,2,4-triazole-5-thione
CID 115326344
4-(4-chlorobutyl)-1H-1,2,4-triazole-5-thione
CID 23459241
3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanenitrile
CID 45088377
4-(2,2-diphenylethyl)-1H-1,2,4-triazole-5-thione
CID 21302008
4-[(3-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione
CID 107414211
4-[(1-methylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 60855283
1,1-dimethyl-3-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea
CID 83113808

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 131101917) is 4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]-1H-1,2,4-triazole-5-thione is Cc1nc(C)c(Cn2cn[nH]c2=S)o1.
What is the InChIKey of 4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is RZJGNLVQEOXJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4OS/c1-5-7(13-6(2)10-5)3-12-4-9-11-8(12)14/h4H,3H2,1-2H3,(H,11,14).
What are the key properties of 4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 210.26 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 131101917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).