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

C20H21BrN4OS — CID 44722239

IUPAC3-(2-bromophenyl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCCCOc1ccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)cc1
InChIInChI=1S/C20H21BrN4OS/c1-2-3-6-13-26-16-11-9-15(10-12-16)14-22-25-19(23-24-20(25)27)17-7-4-5-8-18(17)21/h4-5,7-12,14H,2-3,6,13H2,1H3,(H,24,27)/b22-14+
InChIKeyBIWYDRADXLLKGV-HYARGMPZSA-N
MW445.39 g/mol
LogP5.82
Rot. Bonds8

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

3-(2-bromophenyl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 44722239) has the molecular formula C20H21BrN4OS and a molecular weight of 445.39 g/mol. Its IUPAC name is 3-(2-bromophenyl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-bromophenyl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID44722239
Molecular FormulaC20H21BrN4OS
Molecular Weight445.39 g/mol
Exact Mass444.06
IUPAC Name3-(2-bromophenyl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCCCOc1ccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)cc1
InChIInChI=1S/C20H21BrN4OS/c1-2-3-6-13-26-16-11-9-15(10-12-16)14-22-25-19(23-24-20(25)27)17-7-4-5-8-18(17)21/h4-5,7-12,14H,2-3,6,13H2,1H3,(H,24,27)/b22-14+
InChIKeyBIWYDRADXLLKGV-HYARGMPZSA-N
XLogP5.82
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.39
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6882678
4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110339642
3-(4-ethoxyphenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6878582
4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 110520412
3-(2-methylphenyl)-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6135008
4-[(Z)-(4-pentoxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
CID 9295347
3-methyl-4-[(E)-(3-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110340517
3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6891863
3-(5-methyl-1H-pyrazol-3-yl)-4-[(Z)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6407516
3-(2-ethoxyphenyl)-4-[(Z)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9183329

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-bromophenyl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 44722239) is 3-(2-bromophenyl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-bromophenyl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-bromophenyl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCCCCOc1ccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)cc1.
What is the InChIKey of 3-(2-bromophenyl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is BIWYDRADXLLKGV-HYARGMPZSA-N. The full InChI is InChI=1S/C20H21BrN4OS/c1-2-3-6-13-26-16-11-9-15(10-12-16)14-22-25-19(23-24-20(25)27)17-7-4-5-8-18(17)21/h4-5,7-12,14H,2-3,6,13H2,1H3,(H,24,27)/b22-14+.
What are the key properties of 3-(2-bromophenyl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-bromophenyl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 445.39 g/mol, XLogP of 5.82, 8 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-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 44722239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).