4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione

C19H18Cl2N4O3S — CID 162660507

IUPAC4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(Cc2n[nH]c(=S)n2/N=C\c2cccc(Cl)c2Cl)cc(OC)c1OC
InChIInChI=1S/C19H18Cl2N4O3S/c1-26-14-7-11(8-15(27-2)18(14)28-3)9-16-23-24-19(29)25(16)22-10-12-5-4-6-13(20)17(12)21/h4-8,10H,9H2,1-3H3,(H,24,29)/b22-10-
InChIKeyUIIQTKRZMOZGAC-YVNNLAQVSA-N
MW453.35 g/mol
LogP4.75
Rot. Bonds7

About 4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione

4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 162660507) has the molecular formula C19H18Cl2N4O3S and a molecular weight of 453.35 g/mol. Its IUPAC name is 4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID162660507
Molecular FormulaC19H18Cl2N4O3S
Molecular Weight453.35 g/mol
Exact Mass452.05
IUPAC Name4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(Cc2n[nH]c(=S)n2/N=C\c2cccc(Cl)c2Cl)cc(OC)c1OC
InChIInChI=1S/C19H18Cl2N4O3S/c1-26-14-7-11(8-15(27-2)18(14)28-3)9-16-23-24-19(29)25(16)22-10-12-5-4-6-13(20)17(12)21/h4-8,10H,9H2,1-3H3,(H,24,29)/b22-10-
InChIKeyUIIQTKRZMOZGAC-YVNNLAQVSA-N
XLogP4.75
TPSA73.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520240
4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9181438
3-benzyl-4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520131
4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 9358808
4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110520960
3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243637
4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110521030
4-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519944
3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520103
4-[(Z)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 7710646
3-benzyl-4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136873940
4-[(2,3-dichlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 1388004

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 162660507) is 4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is COc1cc(Cc2n[nH]c(=S)n2/N=C\c2cccc(Cl)c2Cl)cc(OC)c1OC.
What is the InChIKey of 4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is UIIQTKRZMOZGAC-YVNNLAQVSA-N. The full InChI is InChI=1S/C19H18Cl2N4O3S/c1-26-14-7-11(8-15(27-2)18(14)28-3)9-16-23-24-19(29)25(16)22-10-12-5-4-6-13(20)17(12)21/h4-8,10H,9H2,1-3H3,(H,24,29)/b22-10-.
What are the key properties of 4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 453.35 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 162660507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).