4-amino-3-(2-phenyl-1,3-oxazol-4-yl)-1H-1,2,4-triazole-5-thione

C11H9N5OS — CID 139229785

IUPAC4-amino-3-(2-phenyl-1,3-oxazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2coc(-c3ccccc3)n2)n[nH]c1=S
InChIInChI=1S/C11H9N5OS/c12-16-9(14-15-11(16)18)8-6-17-10(13-8)7-4-2-1-3-5-7/h1-6H,12H2,(H,15,18)
InChIKeyBRIQIDONHIBPOZ-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.98
Rot. Bonds2

About 4-amino-3-(2-phenyl-1,3-oxazol-4-yl)-1H-1,2,4-triazole-5-thione

4-amino-3-(2-phenyl-1,3-oxazol-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 139229785) has the molecular formula C11H9N5OS and a molecular weight of 259.29 g/mol. Its IUPAC name is 4-amino-3-(2-phenyl-1,3-oxazol-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(2-phenyl-1,3-oxazol-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID139229785
Molecular FormulaC11H9N5OS
Molecular Weight259.29 g/mol
Exact Mass259.05
IUPAC Name4-amino-3-(2-phenyl-1,3-oxazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2coc(-c3ccccc3)n2)n[nH]c1=S
InChIInChI=1S/C11H9N5OS/c12-16-9(14-15-11(16)18)8-6-17-10(13-8)7-4-2-1-3-5-7/h1-6H,12H2,(H,15,18)
InChIKeyBRIQIDONHIBPOZ-UHFFFAOYSA-N
XLogP1.98
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(4-aminophenyl)-1H-1,2,4-triazole-5-thione
CID 10998218
4-amino-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione
CID 3118950
2-phenyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1,3-oxazole
CID 67452161
2-(4-chlorophenyl)-4-phenyl-1,3-oxazole
CID 15358896
4-amino-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 14571966
4-amino-3-(3-methylquinoxalin-2-yl)-1H-1,2,4-triazole-5-thione
CID 45034798
4-amino-3-pyrazolo[1,5-a]pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 103119692
4-amino-3-(4-fluoronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 114088267
4-(4-methyl-1,3-thiazol-2-yl)-2-phenyl-1,3-oxazole
CID 119081786
[3-(2-phenyl-1,3-oxazol-4-yl)phenyl]methanamine
CID 115046706
2-phenyl-4-thiophen-3-yl-1,3-oxazole
CID 119082929
ethyl 4-(2-phenyl-1,3-oxazol-4-yl)-1H-pyrrole-2-carboxylate
CID 159374532

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-phenyl-1,3-oxazol-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(2-phenyl-1,3-oxazol-4-yl)-1H-1,2,4-triazole-5-thione (CID 139229785) is 4-amino-3-(2-phenyl-1,3-oxazol-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(2-phenyl-1,3-oxazol-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(2-phenyl-1,3-oxazol-4-yl)-1H-1,2,4-triazole-5-thione is Nn1c(-c2coc(-c3ccccc3)n2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-(2-phenyl-1,3-oxazol-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BRIQIDONHIBPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5OS/c12-16-9(14-15-11(16)18)8-6-17-10(13-8)7-4-2-1-3-5-7/h1-6H,12H2,(H,15,18).
What are the key properties of 4-amino-3-(2-phenyl-1,3-oxazol-4-yl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(2-phenyl-1,3-oxazol-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 259.29 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-phenyl-1,3-oxazol-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 139229785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).