4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione

C13H16N4O2S — CID 135667229

IUPAC4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1/N=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C13H16N4O2S/c1-3-4-12-15-16-13(20)17(12)14-8-9-5-6-10(18)11(7-9)19-2/h5-8,18H,3-4H2,1-2H3,(H,16,20)/b14-8+
InChIKeyAXLJCNIYSCEPJY-RIYZIHGNSA-N
MW292.36 g/mol
LogP2.49
Rot. Bonds5

About 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione

4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 135667229) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID135667229
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1/N=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C13H16N4O2S/c1-3-4-12-15-16-13(20)17(12)14-8-9-5-6-10(18)11(7-9)19-2/h5-8,18H,3-4H2,1-2H3,(H,16,20)/b14-8+
InChIKeyAXLJCNIYSCEPJY-RIYZIHGNSA-N
XLogP2.49
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136873872
4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 136873797
3-butyl-4-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519836
4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione
CID 136873888
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135632125
3-butyl-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 112538552
4-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110341517
4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 78522676
[2-methoxy-4-[(E)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate
CID 20998134
4-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 7672875
3-butyl-4-[(Z)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519839
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 135494794

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione (CID 135667229) is 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1/N=C/c1ccc(O)c(OC)c1.
What is the InChIKey of 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is AXLJCNIYSCEPJY-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-3-4-12-15-16-13(20)17(12)14-8-9-5-6-10(18)11(7-9)19-2/h5-8,18H,3-4H2,1-2H3,(H,16,20)/b14-8+.
What are the key properties of 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 292.36 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135667229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).