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

C20H23N5O3S — CID 6879923

IUPAC3-[4-(dimethylamino)phenyl]-4-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(-c3ccc(N(C)C)cc3)n[nH]c2=S)c(OC)c1OC
InChIInChI=1S/C20H23N5O3S/c1-24(2)15-9-6-13(7-10-15)19-22-23-20(29)25(19)21-12-14-8-11-16(26-3)18(28-5)17(14)27-4/h6-12H,1-5H3,(H,23,29)/b21-12+
InChIKeyQJTCRFVPQJGMJB-CIAFOILYSA-N
MW413.50 g/mol
LogP3.58
Rot. Bonds7

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

3-[4-(dimethylamino)phenyl]-4-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6879923) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-4-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-4-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6879923
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name3-[4-(dimethylamino)phenyl]-4-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(-c3ccc(N(C)C)cc3)n[nH]c2=S)c(OC)c1OC
InChIInChI=1S/C20H23N5O3S/c1-24(2)15-9-6-13(7-10-15)19-22-23-20(29)25(19)21-12-14-8-11-16(26-3)18(28-5)17(14)27-4/h6-12H,1-5H3,(H,23,29)/b21-12+
InChIKeyQJTCRFVPQJGMJB-CIAFOILYSA-N
XLogP3.58
TPSA76.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[4-(dimethylamino)phenyl]-4-[(E)-(2,3,4-trimethoxyphenyl)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

3-(4-tert-butylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1415337
4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1416204
3-[4-(dimethylamino)phenyl]-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135841863
3-(2-fluorophenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1051717
3-[4-(dimethylamino)phenyl]-4-[(Z)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425413
3-[4-(difluoromethoxy)phenyl]-4-[(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4046174
4-[(2,3-dimethoxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 949499
4-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136757735
3-(4-chlorophenyl)-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860822
3-(4-chlorophenyl)-4-[(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1418123
3-(4-chlorophenyl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860812
4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6859273

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-4-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-4-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6879923) is 3-[4-(dimethylamino)phenyl]-4-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-4-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-4-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N/n2c(-c3ccc(N(C)C)cc3)n[nH]c2=S)c(OC)c1OC.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-4-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is QJTCRFVPQJGMJB-CIAFOILYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-24(2)15-9-6-13(7-10-15)19-22-23-20(29)25(19)21-12-14-8-11-16(26-3)18(28-5)17(14)27-4/h6-12H,1-5H3,(H,23,29)/b21-12+.
What are the key properties of 3-[4-(dimethylamino)phenyl]-4-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-[4-(dimethylamino)phenyl]-4-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 413.50 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-4-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6879923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).