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

C7H14N4OS — CID 64571318

IUPAC3-amino-4-(4-methoxybutyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCCCn1c(N)n[nH]c1=S
InChIInChI=1S/C7H14N4OS/c1-12-5-3-2-4-11-6(8)9-10-7(11)13/h2-5H2,1H3,(H2,8,9)(H,10,13)
InChIKeyUTTLJXKFPQATTM-UHFFFAOYSA-N
MW202.28 g/mol
LogP0.95
Rot. Bonds5

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

3-amino-4-(4-methoxybutyl)-1H-1,2,4-triazole-5-thione (PubChem CID 64571318) has the molecular formula C7H14N4OS and a molecular weight of 202.28 g/mol. Its IUPAC name is 3-amino-4-(4-methoxybutyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(4-methoxybutyl)-1H-1,2,4-triazole-5-thione
PubChem CID64571318
Molecular FormulaC7H14N4OS
Molecular Weight202.28 g/mol
Exact Mass202.09
IUPAC Name3-amino-4-(4-methoxybutyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCCCn1c(N)n[nH]c1=S
InChIInChI=1S/C7H14N4OS/c1-12-5-3-2-4-11-6(8)9-10-7(11)13/h2-5H2,1H3,(H2,8,9)(H,10,13)
InChIKeyUTTLJXKFPQATTM-UHFFFAOYSA-N
XLogP0.95
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-methoxybutyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(4-methoxybutyl)-1H-1,2,4-triazole-5-thione (CID 64571318) is 3-amino-4-(4-methoxybutyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(4-methoxybutyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(4-methoxybutyl)-1H-1,2,4-triazole-5-thione is COCCCCn1c(N)n[nH]c1=S.
What is the InChIKey of 3-amino-4-(4-methoxybutyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UTTLJXKFPQATTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4OS/c1-12-5-3-2-4-11-6(8)9-10-7(11)13/h2-5H2,1H3,(H2,8,9)(H,10,13).
What are the key properties of 3-amino-4-(4-methoxybutyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(4-methoxybutyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 202.28 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-methoxybutyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64571318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).