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

C18H19N5O2S — CID 135841863

IUPAC3-[4-(dimethylamino)phenyl]-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(-c3ccc(N(C)C)cc3)n[nH]c2=S)ccc1O
InChIInChI=1S/C18H19N5O2S/c1-22(2)14-7-5-13(6-8-14)17-20-21-18(26)23(17)19-11-12-4-9-15(24)16(10-12)25-3/h4-11,24H,1-3H3,(H,21,26)/b19-11+
InChIKeyRSBDSGZDOBHIPL-YBFXNURJSA-N
MW369.45 g/mol
LogP3.27
Rot. Bonds5

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

3-[4-(dimethylamino)phenyl]-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135841863) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135841863
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name3-[4-(dimethylamino)phenyl]-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(-c3ccc(N(C)C)cc3)n[nH]c2=S)ccc1O
InChIInChI=1S/C18H19N5O2S/c1-22(2)14-7-5-13(6-8-14)17-20-21-18(26)23(17)19-11-12-4-9-15(24)16(10-12)25-3/h4-11,24H,1-3H3,(H,21,26)/b19-11+
InChIKeyRSBDSGZDOBHIPL-YBFXNURJSA-N
XLogP3.27
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 3-[4-(dimethylamino)phenyl]-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135632125
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 135630128
3-(2-fluorophenyl)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630424
4-[(3,4-dihydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 885335
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)-(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879923
3-(4-tert-butylphenyl)-4-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136757766
4-[(E)-(4-hydroxy-3-methyliodanuidyloxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 172975108
[2-methoxy-4-[[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate
CID 1417931
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 135667229
4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 8860248
3-(4-chlorophenyl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860812

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135841863) is 3-[4-(dimethylamino)phenyl]-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cc(/C=N/n2c(-c3ccc(N(C)C)cc3)n[nH]c2=S)ccc1O.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is RSBDSGZDOBHIPL-YBFXNURJSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-22(2)14-7-5-13(6-8-14)17-20-21-18(26)23(17)19-11-12-4-9-15(24)16(10-12)25-3/h4-11,24H,1-3H3,(H,21,26)/b19-11+.
What are the key properties of 3-[4-(dimethylamino)phenyl]-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-[4-(dimethylamino)phenyl]-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 369.45 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135841863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).