3-amino-4-octyl-1H-1,2,4-triazole-5-thione

C10H20N4S — CID 115565045

IUPAC3-amino-4-octyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCn1c(N)n[nH]c1=S
InChIInChI=1S/C10H20N4S/c1-2-3-4-5-6-7-8-14-9(11)12-13-10(14)15/h2-8H2,1H3,(H2,11,12)(H,13,15)
InChIKeyVFTPLZAWCDKTHP-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.88
Rot. Bonds7

About 3-amino-4-octyl-1H-1,2,4-triazole-5-thione

3-amino-4-octyl-1H-1,2,4-triazole-5-thione (PubChem CID 115565045) has the molecular formula C10H20N4S and a molecular weight of 228.36 g/mol. Its IUPAC name is 3-amino-4-octyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-octyl-1H-1,2,4-triazole-5-thione
PubChem CID115565045
Molecular FormulaC10H20N4S
Molecular Weight228.36 g/mol
Exact Mass228.14
IUPAC Name3-amino-4-octyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCn1c(N)n[nH]c1=S
InChIInChI=1S/C10H20N4S/c1-2-3-4-5-6-7-8-14-9(11)12-13-10(14)15/h2-8H2,1H3,(H2,11,12)(H,13,15)
InChIKeyVFTPLZAWCDKTHP-UHFFFAOYSA-N
XLogP2.88
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[4-(dimethylamino)butyl]-1H-1,2,4-triazole-5-thione
CID 64571973
3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione
CID 115569080
3-amino-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
CID 64572594
3-[3,5-bis(4-nonyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]-4-nonyl-1H-1,2,4-triazole-5-thione
CID 58836257
3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 23737474
4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 29071478
3-amino-4-(2,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione
CID 64581634
3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 80686439
3-amino-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 64573883
3-amino-4-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 64572165
4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione
CID 165463710
4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 113481154

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-octyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-octyl-1H-1,2,4-triazole-5-thione (CID 115565045) is 3-amino-4-octyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-octyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-octyl-1H-1,2,4-triazole-5-thione is CCCCCCCCn1c(N)n[nH]c1=S.
What is the InChIKey of 3-amino-4-octyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VFTPLZAWCDKTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4S/c1-2-3-4-5-6-7-8-14-9(11)12-13-10(14)15/h2-8H2,1H3,(H2,11,12)(H,13,15).
What are the key properties of 3-amino-4-octyl-1H-1,2,4-triazole-5-thione?
3-amino-4-octyl-1H-1,2,4-triazole-5-thione has a molecular weight of 228.36 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-octyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115565045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).