4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione

C25H20N4OS — CID 6878571

IUPAC4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2c3ccccc3cc3ccccc23)c1
InChIInChI=1S/C25H20N4OS/c1-2-30-20-11-7-10-19(15-20)24-27-28-25(31)29(24)26-16-23-21-12-5-3-8-17(21)14-18-9-4-6-13-22(18)23/h3-16H,2H2,1H3,(H,28,31)/b26-16+
InChIKeyZIFICMXZWLIYKH-WGOQTCKBSA-N
MW424.53 g/mol
LogP6.19
Rot. Bonds5

About 4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione

4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6878571) has the molecular formula C25H20N4OS and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6878571
Molecular FormulaC25H20N4OS
Molecular Weight424.53 g/mol
Exact Mass424.14
IUPAC Name4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2c3ccccc3cc3ccccc23)c1
InChIInChI=1S/C25H20N4OS/c1-2-30-20-11-7-10-19(15-20)24-27-28-25(31)29(24)26-16-23-21-12-5-3-8-17(21)14-18-9-4-6-13-22(18)23/h3-16H,2H2,1H3,(H,28,31)/b26-16+
InChIKeyZIFICMXZWLIYKH-WGOQTCKBSA-N
XLogP6.19
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-({[2-(allyloxy)-1-naphthyl]methyl}amino)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 2215497
4-[(4-Ethoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858723
4-{[4-(mesitylmethoxy)benzylidene]amino}-5-methyl-4H-1,2,4-triazole-3-thiol
CID 6894320
4-{(1E)-2-[4-(phenylmethoxy)phenyl]-1-azavinyl}-5-(2-methylphenyl)-1,2,4-triaz ole-3-thiol
CID 9713081
4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 145979101
4-[(E)-benzylideneamino]-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 145990224
3-naphthalen-1-yl-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 162675584
4-(Benzylideneamino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6879607
4-(Benzylideneamino)-5-(3-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6880501
3-(4-phenylmethoxyphenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 162652901
4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione
CID 162656640
4-((4-Ethoxybenzylidene)amino)-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 6859084

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 6878571) is 4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2c3ccccc3cc3ccccc23)c1.
What is the InChIKey of 4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZIFICMXZWLIYKH-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H20N4OS/c1-2-30-20-11-7-10-19(15-20)24-27-28-25(31)29(24)26-16-23-21-12-5-3-8-17(21)14-18-9-4-6-13-22(18)23/h3-16H,2H2,1H3,(H,28,31)/b26-16+.
What are the key properties of 4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 424.53 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6878571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).