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

C8H11N5OS — CID 23006492

IUPAC4-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1noc(C)c1Cc1n[nH]c(=S)n1N
InChIInChI=1S/C8H11N5OS/c1-4-6(5(2)14-12-4)3-7-10-11-8(15)13(7)9/h3,9H2,1-2H3,(H,11,15)
InChIKeyNKKMFAAHLSOLSU-UHFFFAOYSA-N
MW225.28 g/mol
LogP0.85
Rot. Bonds2

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

4-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 23006492) has the molecular formula C8H11N5OS and a molecular weight of 225.28 g/mol. Its IUPAC name is 4-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID23006492
Molecular FormulaC8H11N5OS
Molecular Weight225.28 g/mol
Exact Mass225.07
IUPAC Name4-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1noc(C)c1Cc1n[nH]c(=S)n1N
InChIInChI=1S/C8H11N5OS/c1-4-6(5(2)14-12-4)3-7-10-11-8(15)13(7)9/h3,9H2,1-2H3,(H,11,15)
InChIKeyNKKMFAAHLSOLSU-UHFFFAOYSA-N
XLogP0.85
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 50.85
H-Bond Donors ≤ 52
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 4-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 23006492) is 4-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione is Cc1noc(C)c1Cc1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is NKKMFAAHLSOLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5OS/c1-4-6(5(2)14-12-4)3-7-10-11-8(15)13(7)9/h3,9H2,1-2H3,(H,11,15).
What are the key properties of 4-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 225.28 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 23006492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).