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

C17H19N5OS — CID 5415972

IUPAC4-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1ccc(/C=N\n2c(-c3ccco3)n[nH]c2=S)cc1
InChIInChI=1S/C17H19N5OS/c1-3-21(4-2)14-9-7-13(8-10-14)12-18-22-16(19-20-17(22)24)15-6-5-11-23-15/h5-12H,3-4H2,1-2H3,(H,20,24)/b18-12-
InChIKeyVGEGTZRKKIEDEN-PDGQHHTCSA-N
MW341.44 g/mol
LogP3.93
Rot. Bonds6

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

4-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 5415972) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 4-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID5415972
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name4-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1ccc(/C=N\n2c(-c3ccco3)n[nH]c2=S)cc1
InChIInChI=1S/C17H19N5OS/c1-3-21(4-2)14-9-7-13(8-10-14)12-18-22-16(19-20-17(22)24)15-6-5-11-23-15/h5-12H,3-4H2,1-2H3,(H,20,24)/b18-12-
InChIKeyVGEGTZRKKIEDEN-PDGQHHTCSA-N
XLogP3.93
TPSA62.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.93
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-(diethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 5415972) is 4-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is CCN(CC)c1ccc(/C=N\n2c(-c3ccco3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VGEGTZRKKIEDEN-PDGQHHTCSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-3-21(4-2)14-9-7-13(8-10-14)12-18-22-16(19-20-17(22)24)15-6-5-11-23-15/h5-12H,3-4H2,1-2H3,(H,20,24)/b18-12-.
What are the key properties of 4-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 341.44 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5415972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).