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

C17H16N4O3S — CID 135470805

IUPAC4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc(OC)c1O
InChIInChI=1S/C17H16N4O3S/c1-23-13-8-11(9-14(24-2)15(13)22)10-18-21-16(19-20-17(21)25)12-6-4-3-5-7-12/h3-10,22H,1-2H3,(H,20,25)/b18-10+
InChIKeyPFCMORHGMYASKH-VCHYOVAHSA-N
MW356.41 g/mol
LogP3.21
Rot. Bonds5

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

4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 135470805) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID135470805
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc(OC)c1O
InChIInChI=1S/C17H16N4O3S/c1-23-13-8-11(9-14(24-2)15(13)22)10-18-21-16(19-20-17(21)25)12-6-4-3-5-7-12/h3-10,22H,1-2H3,(H,20,25)/b18-10+
InChIKeyPFCMORHGMYASKH-VCHYOVAHSA-N
XLogP3.21
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.21
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'}

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Related Compounds

4-(((3-Cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)-2,6-dimethoxyphenol
CID 135548689
4-benzyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 984208
5-phenyl-4-{[(E)-(3,4,5-trimethoxyphenyl)methylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 6860841
4-{[(E)-(3,4-dimethoxyphenyl)methylidene]amino}-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 6886854
4-{[(E)-3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino]-methyl}-2-methoxy-phenol
CID 135470813
4-allyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 802092
4-amino-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 1214965
4-ethyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 661205
4-(1-Phenyl-ethyl)-5-(3,4,5-trimethoxy-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 3163679
1-[(3-Hydroxy-4-methoxy-benzylidene)amino]-4-phenyl-4-imidazoline-2-thione
CID 16242140
(2E)-2-(4-hydroxy-3-methoxybenzylidene)-N-(4-methoxybenzyl)hydrazinecarbothioamide
CID 135517041
2,6-dimethoxy-4-[[(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135659329

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 135470805) is 4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is COc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc(OC)c1O.
What is the InChIKey of 4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PFCMORHGMYASKH-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-23-13-8-11(9-14(24-2)15(13)22)10-18-21-16(19-20-17(21)25)12-6-4-3-5-7-12/h3-10,22H,1-2H3,(H,20,25)/b18-10+.
What are the key properties of 4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 356.41 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135470805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).