4-[(E)-(4-fluorophenyl)methylideneamino]-5-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-[(N-phenylanilino)methyl]-1,2,4-triazole-3-thione

C34H34FN5S — CID 139078176

IUPAC4-[(E)-(4-fluorophenyl)methylideneamino]-5-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-[(N-phenylanilino)methyl]-1,2,4-triazole-3-thione
SMILESCC(C)Cc1ccc([C@H](C)c2nn(CN(c3ccccc3)c3ccccc3)c(=S)n2/N=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C34H34FN5S/c1-25(2)22-27-14-18-29(19-15-27)26(3)33-37-39(34(41)40(33)36-23-28-16-20-30(35)21-17-28)24-38(31-10-6-4-7-11-31)32-12-8-5-9-13-32/h4-21,23,25-26H,22,24H2,1-3H3/b36-23+/t26-/m0/s1
InChIKeyIQRSRSKDHPIOAN-HCCYYSAZSA-N
MW563.75 g/mol
LogP8.58
Rot. Bonds10

About 4-[(E)-(4-fluorophenyl)methylideneamino]-5-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-[(N-phenylanilino)methyl]-1,2,4-triazole-3-thione

4-[(E)-(4-fluorophenyl)methylideneamino]-5-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-[(N-phenylanilino)methyl]-1,2,4-triazole-3-thione (PubChem CID 139078176) has the molecular formula C34H34FN5S and a molecular weight of 563.75 g/mol. Its IUPAC name is 4-[(E)-(4-fluorophenyl)methylideneamino]-5-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-[(N-phenylanilino)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-[(E)-(4-fluorophenyl)methylideneamino]-5-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-[(N-phenylanilino)methyl]-1,2,4-triazole-3-thione
PubChem CID139078176
Molecular FormulaC34H34FN5S
Molecular Weight563.75 g/mol
Exact Mass563.25
IUPAC Name4-[(E)-(4-fluorophenyl)methylideneamino]-5-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-[(N-phenylanilino)methyl]-1,2,4-triazole-3-thione
SMILESCC(C)Cc1ccc([C@H](C)c2nn(CN(c3ccccc3)c3ccccc3)c(=S)n2/N=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C34H34FN5S/c1-25(2)22-27-14-18-29(19-15-27)26(3)33-37-39(34(41)40(33)36-23-28-16-20-30(35)21-17-28)24-38(31-10-6-4-7-11-31)32-12-8-5-9-13-32/h4-21,23,25-26H,22,24H2,1-3H3/b36-23+/t26-/m0/s1
InChIKeyIQRSRSKDHPIOAN-HCCYYSAZSA-N
XLogP8.58
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.75
LogP ≤ 58.58
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-fluorophenyl)methylideneamino]-5-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-[(N-phenylanilino)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-[(E)-(4-fluorophenyl)methylideneamino]-5-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-[(N-phenylanilino)methyl]-1,2,4-triazole-3-thione (CID 139078176) is 4-[(E)-(4-fluorophenyl)methylideneamino]-5-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-[(N-phenylanilino)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-[(E)-(4-fluorophenyl)methylideneamino]-5-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-[(N-phenylanilino)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-[(E)-(4-fluorophenyl)methylideneamino]-5-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-[(N-phenylanilino)methyl]-1,2,4-triazole-3-thione is CC(C)Cc1ccc([C@H](C)c2nn(CN(c3ccccc3)c3ccccc3)c(=S)n2/N=C/c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[(E)-(4-fluorophenyl)methylideneamino]-5-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-[(N-phenylanilino)methyl]-1,2,4-triazole-3-thione?
The InChIKey is IQRSRSKDHPIOAN-HCCYYSAZSA-N. The full InChI is InChI=1S/C34H34FN5S/c1-25(2)22-27-14-18-29(19-15-27)26(3)33-37-39(34(41)40(33)36-23-28-16-20-30(35)21-17-28)24-38(31-10-6-4-7-11-31)32-12-8-5-9-13-32/h4-21,23,25-26H,22,24H2,1-3H3/b36-23+/t26-/m0/s1.
What are the key properties of 4-[(E)-(4-fluorophenyl)methylideneamino]-5-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-[(N-phenylanilino)methyl]-1,2,4-triazole-3-thione?
4-[(E)-(4-fluorophenyl)methylideneamino]-5-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-[(N-phenylanilino)methyl]-1,2,4-triazole-3-thione has a molecular weight of 563.75 g/mol, XLogP of 8.58, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-fluorophenyl)methylideneamino]-5-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-[(N-phenylanilino)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 139078176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).