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

C18H19N5OS — CID 6859988

IUPAC4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCN(C)c1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C18H19N5OS/c1-22(2)15-10-8-14(9-11-15)12-19-23-17(20-21-18(23)25)13-24-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,21,25)/b19-12+
InChIKeyYBNHLMOGQQZCNK-XDHOZWIPSA-N
MW353.45 g/mol
LogP3.47
Rot. Bonds6

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

4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6859988) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID6859988
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCN(C)c1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C18H19N5OS/c1-22(2)15-10-8-14(9-11-15)12-19-23-17(20-21-18(23)25)13-24-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,21,25)/b19-12+
InChIKeyYBNHLMOGQQZCNK-XDHOZWIPSA-N
XLogP3.47
TPSA58.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.47
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-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 6859988) is 4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is CN(C)c1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YBNHLMOGQQZCNK-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-22(2)15-10-8-14(9-11-15)12-19-23-17(20-21-18(23)25)13-24-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,21,25)/b19-12+.
What are the key properties of 4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 353.45 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6859988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).