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

C17H16ClN5S — CID 6861317

IUPAC3-(2-chlorophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCN(C)c1ccc(/C=N/n2c(-c3ccccc3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C17H16ClN5S/c1-22(2)13-9-7-12(8-10-13)11-19-23-16(20-21-17(23)24)14-5-3-4-6-15(14)18/h3-11H,1-2H3,(H,21,24)/b19-11+
InChIKeyZWLPAIPQGKSAAW-YBFXNURJSA-N
MW357.87 g/mol
LogP4.21
Rot. Bonds4

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

3-(2-chlorophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6861317) has the molecular formula C17H16ClN5S and a molecular weight of 357.87 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6861317
Molecular FormulaC17H16ClN5S
Molecular Weight357.87 g/mol
Exact Mass357.08
IUPAC Name3-(2-chlorophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCN(C)c1ccc(/C=N/n2c(-c3ccccc3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C17H16ClN5S/c1-22(2)13-9-7-12(8-10-13)11-19-23-16(20-21-17(23)24)14-5-3-4-6-15(14)18/h3-11H,1-2H3,(H,21,24)/b19-11+
InChIKeyZWLPAIPQGKSAAW-YBFXNURJSA-N
XLogP4.21
TPSA49.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 54.21
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 3-(2-chlorophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-chlorophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6861317) is 3-(2-chlorophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-chlorophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-chlorophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is CN(C)c1ccc(/C=N/n2c(-c3ccccc3Cl)n[nH]c2=S)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZWLPAIPQGKSAAW-YBFXNURJSA-N. The full InChI is InChI=1S/C17H16ClN5S/c1-22(2)13-9-7-12(8-10-13)11-19-23-16(20-21-17(23)24)14-5-3-4-6-15(14)18/h3-11H,1-2H3,(H,21,24)/b19-11+.
What are the key properties of 3-(2-chlorophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-chlorophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 357.87 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6861317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).