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

C13H18N4OS — CID 5197642

IUPAC4-amino-3-[(4-butoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCCCOc1ccc(Cc2n[nH]c(=S)n2N)cc1
InChIInChI=1S/C13H18N4OS/c1-2-3-8-18-11-6-4-10(5-7-11)9-12-15-16-13(19)17(12)14/h4-7H,2-3,8-9,14H2,1H3,(H,16,19)
InChIKeyCFVACFHQAAUYNZ-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.42
Rot. Bonds6

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

4-amino-3-[(4-butoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 5197642) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-amino-3-[(4-butoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[(4-butoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID5197642
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name4-amino-3-[(4-butoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCCCOc1ccc(Cc2n[nH]c(=S)n2N)cc1
InChIInChI=1S/C13H18N4OS/c1-2-3-8-18-11-6-4-10(5-7-11)9-12-15-16-13(19)17(12)14/h4-7H,2-3,8-9,14H2,1H3,(H,16,19)
InChIKeyCFVACFHQAAUYNZ-UHFFFAOYSA-N
XLogP2.42
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.42
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 4-amino-3-[(4-butoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[(4-butoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 5197642) is 4-amino-3-[(4-butoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[(4-butoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[(4-butoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is CCCCOc1ccc(Cc2n[nH]c(=S)n2N)cc1.
What is the InChIKey of 4-amino-3-[(4-butoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is CFVACFHQAAUYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-2-3-8-18-11-6-4-10(5-7-11)9-12-15-16-13(19)17(12)14/h4-7H,2-3,8-9,14H2,1H3,(H,16,19).
What are the key properties of 4-amino-3-[(4-butoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[(4-butoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 278.38 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(4-butoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5197642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).