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

C29H24N4O2S — CID 162652901

IUPAC3-(4-phenylmethoxyphenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(OCc3ccccc3)cc2)n1/N=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H24N4O2S/c36-29-32-31-28(25-13-17-27(18-14-25)35-21-24-9-5-2-6-10-24)33(29)30-19-22-11-15-26(16-12-22)34-20-23-7-3-1-4-8-23/h1-19H,20-21H2,(H,32,36)/b30-19+
InChIKeyOTPVVXLTJRLJDQ-NDZAJKAJSA-N
MW492.60 g/mol
LogP6.65
Rot. Bonds9

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

3-(4-phenylmethoxyphenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 162652901) has the molecular formula C29H24N4O2S and a molecular weight of 492.60 g/mol. Its IUPAC name is 3-(4-phenylmethoxyphenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-phenylmethoxyphenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID162652901
Molecular FormulaC29H24N4O2S
Molecular Weight492.60 g/mol
Exact Mass492.16
IUPAC Name3-(4-phenylmethoxyphenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(OCc3ccccc3)cc2)n1/N=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H24N4O2S/c36-29-32-31-28(25-13-17-27(18-14-25)35-21-24-9-5-2-6-10-24)33(29)30-19-22-11-15-26(16-12-22)34-20-23-7-3-1-4-8-23/h1-19H,20-21H2,(H,32,36)/b30-19+
InChIKeyOTPVVXLTJRLJDQ-NDZAJKAJSA-N
XLogP6.65
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 938399
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-benzyl-5-(4-butoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 1984058
3-(4-ethoxyphenyl)-4-(phenylmethyl)-1H-1,2,4-triazole-5-thione
CID 919877
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-{(1E)-2-[4-(phenylmethoxy)phenyl]-1-azavinyl}-5-(2-methylphenyl)-1,2,4-triaz ole-3-thiol
CID 9713081

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylmethoxyphenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-phenylmethoxyphenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 162652901) is 3-(4-phenylmethoxyphenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-phenylmethoxyphenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-phenylmethoxyphenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccc(OCc3ccccc3)cc2)n1/N=C/c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-(4-phenylmethoxyphenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is OTPVVXLTJRLJDQ-NDZAJKAJSA-N. The full InChI is InChI=1S/C29H24N4O2S/c36-29-32-31-28(25-13-17-27(18-14-25)35-21-24-9-5-2-6-10-24)33(29)30-19-22-11-15-26(16-12-22)34-20-23-7-3-1-4-8-23/h1-19H,20-21H2,(H,32,36)/b30-19+.
What are the key properties of 3-(4-phenylmethoxyphenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-phenylmethoxyphenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 492.60 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylmethoxyphenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 162652901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).