4-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

C15H20N4OS — CID 6863582

IUPAC4-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCCCOc1ccc(/C=N/n2c(CC)n[nH]c2=S)cc1
InChIInChI=1S/C15H20N4OS/c1-3-5-10-20-13-8-6-12(7-9-13)11-16-19-14(4-2)17-18-15(19)21/h6-9,11H,3-5,10H2,1-2H3,(H,18,21)/b16-11+
InChIKeyIHFLWQFUBKGCRG-LFIBNONCSA-N
MW304.42 g/mol
LogP3.56
Rot. Bonds7

About 4-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

4-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 6863582) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 4-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID6863582
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name4-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCCCOc1ccc(/C=N/n2c(CC)n[nH]c2=S)cc1
InChIInChI=1S/C15H20N4OS/c1-3-5-10-20-13-8-6-12(7-9-13)11-16-19-14(4-2)17-18-15(19)21/h6-9,11H,3-5,10H2,1-2H3,(H,18,21)/b16-11+
InChIKeyIHFLWQFUBKGCRG-LFIBNONCSA-N
XLogP3.56
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 6863582) is 4-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCCCOc1ccc(/C=N/n2c(CC)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is IHFLWQFUBKGCRG-LFIBNONCSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-3-5-10-20-13-8-6-12(7-9-13)11-16-19-14(4-2)17-18-15(19)21/h6-9,11H,3-5,10H2,1-2H3,(H,18,21)/b16-11+.
What are the key properties of 4-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 304.42 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6863582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).