4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione

C28H22N4OS — CID 162656640

IUPAC4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccc(-c3ccccc3)c2)n1/N=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H22N4OS/c34-28-31-30-27(25-13-7-12-24(18-25)23-10-5-2-6-11-23)32(28)29-19-21-14-16-26(17-15-21)33-20-22-8-3-1-4-9-22/h1-19H,20H2,(H,31,34)/b29-19+
InChIKeyOYECGFMCDXFCKE-VUTHCHCSSA-N
MW462.58 g/mol
LogP6.74
Rot. Bonds7

About 4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione

4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 162656640) has the molecular formula C28H22N4OS and a molecular weight of 462.58 g/mol. Its IUPAC name is 4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID162656640
Molecular FormulaC28H22N4OS
Molecular Weight462.58 g/mol
Exact Mass462.15
IUPAC Name4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccc(-c3ccccc3)c2)n1/N=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H22N4OS/c34-28-31-30-27(25-13-7-12-24(18-25)23-10-5-2-6-11-23)32(28)29-19-21-14-16-26(17-15-21)33-20-22-8-3-1-4-9-22/h1-19H,20H2,(H,31,34)/b29-19+
InChIKeyOYECGFMCDXFCKE-VUTHCHCSSA-N
XLogP6.74
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[(4-methoxybenzylidene)amino]-5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 6858369
4-[(4-Ethoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858723
3-cyclohexyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859304
1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6875388
4-({(E)-[4-(Benzyloxy)phenyl]methylidene}amino)-5-(3-chlorophenyl)-4H-1,2,4-triazole-3-thiol
CID 6879705
4-((E)-((E)-3-(2-methoxyphenyl)allylidene)amino)-5-(p-tolyl)-4H-1,2,4-triazole-3-thiol
CID 1566019
5-(4-methoxyphenyl)-4-{[3-(2-methoxyphenyl)-2-propen-1-ylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 1581301
4-[(E)-3-(2-Methoxy-phenyl)-prop-2-en-(E)-ylideneamino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6884425
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)-benzylideneamino]-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 145990224
3-(3,5-dichlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 162655067

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione (CID 162656640) is 4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccc(-c3ccccc3)c2)n1/N=C/c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OYECGFMCDXFCKE-VUTHCHCSSA-N. The full InChI is InChI=1S/C28H22N4OS/c34-28-31-30-27(25-13-7-12-24(18-25)23-10-5-2-6-11-23)32(28)29-19-21-14-16-26(17-15-21)33-20-22-8-3-1-4-9-22/h1-19H,20H2,(H,31,34)/b29-19+.
What are the key properties of 4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 462.58 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 162656640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).