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

C17H16BrN5S — CID 6882678

IUPAC3-(2-bromophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCN(C)c1ccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)cc1
InChIInChI=1S/C17H16BrN5S/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+
InChIKeyUIRMRDGKBAXRJG-YBFXNURJSA-N
MW402.32 g/mol
LogP4.32
Rot. Bonds4

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

3-(2-bromophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6882678) has the molecular formula C17H16BrN5S and a molecular weight of 402.32 g/mol. Its IUPAC name is 3-(2-bromophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-bromophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6882678
Molecular FormulaC17H16BrN5S
Molecular Weight402.32 g/mol
Exact Mass401.03
IUPAC Name3-(2-bromophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCN(C)c1ccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)cc1
InChIInChI=1S/C17H16BrN5S/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+
InChIKeyUIRMRDGKBAXRJG-YBFXNURJSA-N
XLogP4.32
TPSA49.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.32
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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Related Compounds

3-(2-bromophenyl)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136877639
3-(2-bromophenyl)-4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7935884
3-(2-bromophenyl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 44722239
4-[(E)-benzylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6867331
3-(2-bromophenyl)-4-[(2,6-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3624332
3-(2-bromophenyl)-4-(naphthalen-1-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 2174914
3-(2-bromophenyl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6134921
3-(2-chlorophenyl)-4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9174709
4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 6865618
4-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 9183273
3-(2-methoxyphenyl)-4-[(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 950966
3-methyl-4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9257193

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-bromophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6882678) is 3-(2-bromophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-bromophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-bromophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is CN(C)c1ccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)cc1.
What is the InChIKey of 3-(2-bromophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is UIRMRDGKBAXRJG-YBFXNURJSA-N. The full InChI is InChI=1S/C17H16BrN5S/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-bromophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-bromophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 402.32 g/mol, XLogP of 4.32, 4 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-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6882678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).