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

C21H14ClFN4OS — CID 139147716

IUPAC4-[(E)-(4-chlorophenyl)methylideneamino]-3-(4-fluoro-3-phenoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2)cc1Oc1ccccc1
InChIInChI=1S/C21H14ClFN4OS/c22-16-9-6-14(7-10-16)13-24-27-20(25-26-21(27)29)15-8-11-18(23)19(12-15)28-17-4-2-1-3-5-17/h1-13H,(H,26,29)/b24-13+
InChIKeyCUPREOKPWIRWRR-ZMOGYAJESA-N
MW424.89 g/mol
LogP6.07
Rot. Bonds5

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

4-[(E)-(4-chlorophenyl)methylideneamino]-3-(4-fluoro-3-phenoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 139147716) has the molecular formula C21H14ClFN4OS and a molecular weight of 424.89 g/mol. Its IUPAC name is 4-[(E)-(4-chlorophenyl)methylideneamino]-3-(4-fluoro-3-phenoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-chlorophenyl)methylideneamino]-3-(4-fluoro-3-phenoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID139147716
Molecular FormulaC21H14ClFN4OS
Molecular Weight424.89 g/mol
Exact Mass424.06
IUPAC Name4-[(E)-(4-chlorophenyl)methylideneamino]-3-(4-fluoro-3-phenoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2)cc1Oc1ccccc1
InChIInChI=1S/C21H14ClFN4OS/c22-16-9-6-14(7-10-16)13-24-27-20(25-26-21(27)29)15-8-11-18(23)19(12-15)28-17-4-2-1-3-5-17/h1-13H,(H,26,29)/b24-13+
InChIKeyCUPREOKPWIRWRR-ZMOGYAJESA-N
XLogP6.07
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.89
LogP ≤ 56.07
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-chlorophenyl)methylideneamino]-3-(4-fluoro-3-phenoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-chlorophenyl)methylideneamino]-3-(4-fluoro-3-phenoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 139147716) is 4-[(E)-(4-chlorophenyl)methylideneamino]-3-(4-fluoro-3-phenoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-chlorophenyl)methylideneamino]-3-(4-fluoro-3-phenoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-chlorophenyl)methylideneamino]-3-(4-fluoro-3-phenoxyphenyl)-1H-1,2,4-triazole-5-thione is Fc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2)cc1Oc1ccccc1.
What is the InChIKey of 4-[(E)-(4-chlorophenyl)methylideneamino]-3-(4-fluoro-3-phenoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CUPREOKPWIRWRR-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H14ClFN4OS/c22-16-9-6-14(7-10-16)13-24-27-20(25-26-21(27)29)15-8-11-18(23)19(12-15)28-17-4-2-1-3-5-17/h1-13H,(H,26,29)/b24-13+.
What are the key properties of 4-[(E)-(4-chlorophenyl)methylideneamino]-3-(4-fluoro-3-phenoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-chlorophenyl)methylideneamino]-3-(4-fluoro-3-phenoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 424.89 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-chlorophenyl)methylideneamino]-3-(4-fluoro-3-phenoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 139147716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).