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

C22H26N4O2S — CID 162513552

IUPAC4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(C(C)c3ccc(CC(C)C)cc3)n[nH]c2=S)ccc1O
InChIInChI=1S/C22H26N4O2S/c1-14(2)11-16-5-8-18(9-6-16)15(3)21-24-25-22(29)26(21)23-13-17-7-10-19(27)20(12-17)28-4/h5-10,12-15,27H,11H2,1-4H3,(H,25,29)/b23-13+
InChIKeyJDZWMMDEGHHEKU-YDZHTSKRSA-N
MW410.54 g/mol
LogP4.89
Rot. Bonds7

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

4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 162513552) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID162513552
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(C(C)c3ccc(CC(C)C)cc3)n[nH]c2=S)ccc1O
InChIInChI=1S/C22H26N4O2S/c1-14(2)11-16-5-8-18(9-6-16)15(3)21-24-25-22(29)26(21)23-13-17-7-10-19(27)20(12-17)28-4/h5-10,12-15,27H,11H2,1-4H3,(H,25,29)/b23-13+
InChIKeyJDZWMMDEGHHEKU-YDZHTSKRSA-N
XLogP4.89
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.89
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-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[1-[3-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione
CID 175247917
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 135667229
3-benzylsulfanyl-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135731467
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135632125
3-(2-fluorophenyl)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630424
4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 136873797
4-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 23411795
3-(2-chlorophenyl)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630468
3-[4-(dimethylamino)phenyl]-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135841863
4-(2-methoxyphenyl)-3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione
CID 35582565
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 135630128
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-[1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione (CID 162513552) is 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione is COc1cc(/C=N/n2c(C(C)c3ccc(CC(C)C)cc3)n[nH]c2=S)ccc1O.
What is the InChIKey of 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is JDZWMMDEGHHEKU-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-14(2)11-16-5-8-18(9-6-16)15(3)21-24-25-22(29)26(21)23-13-17-7-10-19(27)20(12-17)28-4/h5-10,12-15,27H,11H2,1-4H3,(H,25,29)/b23-13+.
What are the key properties of 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 410.54 g/mol, XLogP of 4.89, 7 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-[1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 162513552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).