3-(2-bromophenyl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

C17H13BrN4S — CID 6134921

IUPAC3-(2-bromophenyl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2Br)n1/N=C\C=C\c1ccccc1
InChIInChI=1S/C17H13BrN4S/c18-15-11-5-4-10-14(15)16-20-21-17(23)22(16)19-12-6-9-13-7-2-1-3-8-13/h1-12H,(H,21,23)/b9-6+,19-12-
InChIKeyCAZYSZFTOWJCRU-MUFYDRSQSA-N
MW385.29 g/mol
LogP4.92
Rot. Bonds4

About 3-(2-bromophenyl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

3-(2-bromophenyl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (PubChem CID 6134921) has the molecular formula C17H13BrN4S and a molecular weight of 385.29 g/mol. Its IUPAC name is 3-(2-bromophenyl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-bromophenyl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
PubChem CID6134921
Molecular FormulaC17H13BrN4S
Molecular Weight385.29 g/mol
Exact Mass384.00
IUPAC Name3-(2-bromophenyl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2Br)n1/N=C\C=C\c1ccccc1
InChIInChI=1S/C17H13BrN4S/c18-15-11-5-4-10-14(15)16-20-21-17(23)22(16)19-12-6-9-13-7-2-1-3-8-13/h1-12H,(H,21,23)/b9-6+,19-12-
InChIKeyCAZYSZFTOWJCRU-MUFYDRSQSA-N
XLogP4.92
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(2-bromophenyl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 7672206
3-(4-chlorophenyl)-4-(cinnamylideneamino)-1H-1,2,4-triazole-5-thione
CID 3771771
3-(2-bromophenyl)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136877639
3-(2-bromophenyl)-4-[(2,6-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3624332
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-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6882678
3-(2-bromophenyl)-4-(naphthalen-1-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 2174914
4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6405432
3-[(4-fluorophenyl)methyl]-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 9181289
4-[(E)-benzylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6867331
3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6888945
3-(2-bromophenyl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 44722239

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-bromophenyl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (CID 6134921) is 3-(2-bromophenyl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-bromophenyl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-bromophenyl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2Br)n1/N=C\C=C\c1ccccc1.
What is the InChIKey of 3-(2-bromophenyl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is CAZYSZFTOWJCRU-MUFYDRSQSA-N. The full InChI is InChI=1S/C17H13BrN4S/c18-15-11-5-4-10-14(15)16-20-21-17(23)22(16)19-12-6-9-13-7-2-1-3-8-13/h1-12H,(H,21,23)/b9-6+,19-12-.
What are the key properties of 3-(2-bromophenyl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
3-(2-bromophenyl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 385.29 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6134921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).