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

C19H20BrN5S — CID 6883827

IUPAC3-(2-bromophenyl)-4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1ccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)cc1
InChIInChI=1S/C19H20BrN5S/c1-3-24(4-2)15-11-9-14(10-12-15)13-21-25-18(22-23-19(25)26)16-7-5-6-8-17(16)20/h5-13H,3-4H2,1-2H3,(H,23,26)/b21-13+
InChIKeyWLVWBARTACPUQP-FYJGNVAPSA-N
MW430.38 g/mol
LogP5.10
Rot. Bonds6

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

3-(2-bromophenyl)-4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6883827) has the molecular formula C19H20BrN5S and a molecular weight of 430.38 g/mol. Its IUPAC name is 3-(2-bromophenyl)-4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-bromophenyl)-4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6883827
Molecular FormulaC19H20BrN5S
Molecular Weight430.38 g/mol
Exact Mass429.06
IUPAC Name3-(2-bromophenyl)-4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1ccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)cc1
InChIInChI=1S/C19H20BrN5S/c1-3-24(4-2)15-11-9-14(10-12-15)13-21-25-18(22-23-19(25)26)16-7-5-6-8-17(16)20/h5-13H,3-4H2,1-2H3,(H,23,26)/b21-13+
InChIKeyWLVWBARTACPUQP-FYJGNVAPSA-N
XLogP5.10
TPSA49.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.38
LogP ≤ 55.10
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-bromophenyl)-4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-bromophenyl)-4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6883827) is 3-(2-bromophenyl)-4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-bromophenyl)-4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-bromophenyl)-4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is CCN(CC)c1ccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)cc1.
What is the InChIKey of 3-(2-bromophenyl)-4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is WLVWBARTACPUQP-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H20BrN5S/c1-3-24(4-2)15-11-9-14(10-12-15)13-21-25-18(22-23-19(25)26)16-7-5-6-8-17(16)20/h5-13H,3-4H2,1-2H3,(H,23,26)/b21-13+.
What are the key properties of 3-(2-bromophenyl)-4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-bromophenyl)-4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 430.38 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6883827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).