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

C6H7N5OS — CID 106421392

IUPAC3-amino-4-(1,2-oxazol-5-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1Cc1ccno1
InChIInChI=1S/C6H7N5OS/c7-5-9-10-6(13)11(5)3-4-1-2-8-12-4/h1-2H,3H2,(H2,7,9)(H,10,13)
InChIKeyPUTXRCGXYNPVDQ-UHFFFAOYSA-N
MW197.22 g/mol
LogP0.56
Rot. Bonds2

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

3-amino-4-(1,2-oxazol-5-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 106421392) has the molecular formula C6H7N5OS and a molecular weight of 197.22 g/mol. Its IUPAC name is 3-amino-4-(1,2-oxazol-5-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(1,2-oxazol-5-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID106421392
Molecular FormulaC6H7N5OS
Molecular Weight197.22 g/mol
Exact Mass197.04
IUPAC Name3-amino-4-(1,2-oxazol-5-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1Cc1ccno1
InChIInChI=1S/C6H7N5OS/c7-5-9-10-6(13)11(5)3-4-1-2-8-12-4/h1-2H,3H2,(H2,7,9)(H,10,13)
InChIKeyPUTXRCGXYNPVDQ-UHFFFAOYSA-N
XLogP0.56
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 50.56
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

3-amino-4-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 64573873
3-amino-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
CID 64571746
3-amino-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 14007621
3-amino-4-[(1-methylpyrazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 82875441
3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 23737474
3-amino-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 64573237
6-amino-1-(1,2-oxazol-5-ylmethyl)pyrimidine-2,4-dione
CID 106418326
5,7-difluoro-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 106419518
5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 114186474
3-amino-4-(thiadiazol-4-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 131223478
3-amino-4-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 64572171
1-(1,2-oxazol-5-ylmethyl)-2H-tetrazole-5-thione
CID 106420103

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1,2-oxazol-5-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(1,2-oxazol-5-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 106421392) is 3-amino-4-(1,2-oxazol-5-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(1,2-oxazol-5-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(1,2-oxazol-5-ylmethyl)-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1Cc1ccno1.
What is the InChIKey of 3-amino-4-(1,2-oxazol-5-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PUTXRCGXYNPVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5OS/c7-5-9-10-6(13)11(5)3-4-1-2-8-12-4/h1-2H,3H2,(H2,7,9)(H,10,13).
What are the key properties of 3-amino-4-(1,2-oxazol-5-ylmethyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(1,2-oxazol-5-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 197.22 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1,2-oxazol-5-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 106421392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).