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

C17H17N5S — CID 6858627

IUPAC4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCN(C)c1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C17H17N5S/c1-21(2)15-10-8-13(9-11-15)12-18-22-16(19-20-17(22)23)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,20,23)/b18-12+
InChIKeyQTSVQZUWSPRAQN-LDADJPATSA-N
MW323.43 g/mol
LogP3.56
Rot. Bonds4

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

4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 6858627) has the molecular formula C17H17N5S and a molecular weight of 323.43 g/mol. Its IUPAC name is 4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID6858627
Molecular FormulaC17H17N5S
Molecular Weight323.43 g/mol
Exact Mass323.12
IUPAC Name4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCN(C)c1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C17H17N5S/c1-21(2)15-10-8-13(9-11-15)12-18-22-16(19-20-17(22)23)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,20,23)/b18-12+
InChIKeyQTSVQZUWSPRAQN-LDADJPATSA-N
XLogP3.56
TPSA49.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.56
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-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 6858627) is 4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is CN(C)c1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QTSVQZUWSPRAQN-LDADJPATSA-N. The full InChI is InChI=1S/C17H17N5S/c1-21(2)15-10-8-13(9-11-15)12-18-22-16(19-20-17(22)23)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,20,23)/b18-12+.
What are the key properties of 4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 323.43 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6858627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).