4-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione

C22H21N5OS — CID 9259052

IUPAC4-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCN(Cc1ccccc1)c1ccc(/C=N\n2c(-c3ccco3)n[nH]c2=S)cc1
InChIInChI=1S/C22H21N5OS/c1-2-26(16-18-7-4-3-5-8-18)19-12-10-17(11-13-19)15-23-27-21(24-25-22(27)29)20-9-6-14-28-20/h3-15H,2,16H2,1H3,(H,25,29)/b23-15-
InChIKeySPGGDABMWMLAMW-HAHDFKILSA-N
MW403.51 g/mol
LogP5.11
Rot. Bonds7

About 4-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione

4-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 9259052) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 4-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID9259052
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name4-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCN(Cc1ccccc1)c1ccc(/C=N\n2c(-c3ccco3)n[nH]c2=S)cc1
InChIInChI=1S/C22H21N5OS/c1-2-26(16-18-7-4-3-5-8-18)19-12-10-17(11-13-19)15-23-27-21(24-25-22(27)29)20-9-6-14-28-20/h3-15H,2,16H2,1H3,(H,25,29)/b23-15-
InChIKeySPGGDABMWMLAMW-HAHDFKILSA-N
XLogP5.11
TPSA62.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.11
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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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 9259052) is 4-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is CCN(Cc1ccccc1)c1ccc(/C=N\n2c(-c3ccco3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SPGGDABMWMLAMW-HAHDFKILSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-2-26(16-18-7-4-3-5-8-18)19-12-10-17(11-13-19)15-23-27-21(24-25-22(27)29)20-9-6-14-28-20/h3-15H,2,16H2,1H3,(H,25,29)/b23-15-.
What are the key properties of 4-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 403.51 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9259052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).