3-[4-(diethylamino)phenyl]-4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C22H25N5OS — CID 4512887

IUPAC3-[4-(diethylamino)phenyl]-4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESC=CCc1cccc(C=Nn2c(-c3ccc(N(CC)CC)cc3)n[nH]c2=S)c1O
InChIInChI=1S/C22H25N5OS/c1-4-8-16-9-7-10-18(20(16)28)15-23-27-21(24-25-22(27)29)17-11-13-19(14-12-17)26(5-2)6-3/h4,7,9-15,28H,1,5-6,8H2,2-3H3,(H,25,29)
InChIKeyIXOZGLKZTRPARS-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.77
Rot. Bonds8

About 3-[4-(diethylamino)phenyl]-4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-[4-(diethylamino)phenyl]-4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 4512887) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-[4-(diethylamino)phenyl]-4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-(diethylamino)phenyl]-4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID4512887
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name3-[4-(diethylamino)phenyl]-4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESC=CCc1cccc(C=Nn2c(-c3ccc(N(CC)CC)cc3)n[nH]c2=S)c1O
InChIInChI=1S/C22H25N5OS/c1-4-8-16-9-7-10-18(20(16)28)15-23-27-21(24-25-22(27)29)17-11-13-19(14-12-17)26(5-2)6-3/h4,7,9-15,28H,1,5-6,8H2,2-3H3,(H,25,29)
InChIKeyIXOZGLKZTRPARS-UHFFFAOYSA-N
XLogP4.77
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 1306882
3-(2-chlorophenyl)-4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1400086
4-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136717943
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135651488
3-(4-chlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1415188
3-(3-chlorophenyl)-4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6878462
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 135495585
3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 936384
4-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136757735
4-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 136736760
3-(2-chlorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1398369
3-[4-(diethylamino)phenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 3804133

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)phenyl]-4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-(diethylamino)phenyl]-4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 4512887) is 3-[4-(diethylamino)phenyl]-4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-(diethylamino)phenyl]-4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-(diethylamino)phenyl]-4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is C=CCc1cccc(C=Nn2c(-c3ccc(N(CC)CC)cc3)n[nH]c2=S)c1O.
What is the InChIKey of 3-[4-(diethylamino)phenyl]-4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is IXOZGLKZTRPARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-4-8-16-9-7-10-18(20(16)28)15-23-27-21(24-25-22(27)29)17-11-13-19(14-12-17)26(5-2)6-3/h4,7,9-15,28H,1,5-6,8H2,2-3H3,(H,25,29).
What are the key properties of 3-[4-(diethylamino)phenyl]-4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-[4-(diethylamino)phenyl]-4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 407.54 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)phenyl]-4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4512887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).