3-bromo-5-methoxy-N'-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-phenylmethoxybenzohydrazide

C25H23BrN6O4S — CID 4854392

IUPAC3-bromo-5-methoxy-N'-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-phenylmethoxybenzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)CSc2nnnn2-c2ccccc2C)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C25H23BrN6O4S/c1-16-8-6-7-11-20(16)32-25(29-30-31-32)37-15-22(33)27-28-24(34)18-12-19(26)23(21(13-18)35-2)36-14-17-9-4-3-5-10-17/h3-13H,14-15H2,1-2H3,(H,27,33)(H,28,34)
InChIKeyOPHCDZGOYSLOLE-UHFFFAOYSA-N
MW583.47 g/mol
LogP3.87
Rot. Bonds9

About 3-bromo-5-methoxy-N'-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-phenylmethoxybenzohydrazide

3-bromo-5-methoxy-N'-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-phenylmethoxybenzohydrazide (PubChem CID 4854392) has the molecular formula C25H23BrN6O4S and a molecular weight of 583.47 g/mol. Its IUPAC name is 3-bromo-5-methoxy-N'-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-phenylmethoxybenzohydrazide.

Molecular Properties

Compound Name3-bromo-5-methoxy-N'-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-phenylmethoxybenzohydrazide
PubChem CID4854392
Molecular FormulaC25H23BrN6O4S
Molecular Weight583.47 g/mol
Exact Mass582.07
IUPAC Name3-bromo-5-methoxy-N'-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-phenylmethoxybenzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)CSc2nnnn2-c2ccccc2C)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C25H23BrN6O4S/c1-16-8-6-7-11-20(16)32-25(29-30-31-32)37-15-22(33)27-28-24(34)18-12-19(26)23(21(13-18)35-2)36-14-17-9-4-3-5-10-17/h3-13H,14-15H2,1-2H3,(H,27,33)(H,28,34)
InChIKeyOPHCDZGOYSLOLE-UHFFFAOYSA-N
XLogP3.87
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-bromo-5-methoxy-N'-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-phenylmethoxybenzohydrazide 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

N'-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]furan-2-carbohydrazide
CID 7646637
N-benzyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2420493
N'-[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide
CID 2485464
N-(2,6-dibromo-4-methylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2388271
N-(3,5-dimethylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5137050
N'-[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]-4-fluorobenzohydrazide
CID 16536997
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 7455398
N'-[2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]furan-2-carbohydrazide
CID 3189435
2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N',N'-diphenylacetohydrazide
CID 3369531
2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 7647417
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 27015628
1-(4-bromophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 4043984

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-N'-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-phenylmethoxybenzohydrazide?
The IUPAC name of 3-bromo-5-methoxy-N'-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-phenylmethoxybenzohydrazide (CID 4854392) is 3-bromo-5-methoxy-N'-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-phenylmethoxybenzohydrazide.
What is the SMILES notation for 3-bromo-5-methoxy-N'-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-phenylmethoxybenzohydrazide?
The canonical SMILES for 3-bromo-5-methoxy-N'-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-phenylmethoxybenzohydrazide is COc1cc(C(=O)NNC(=O)CSc2nnnn2-c2ccccc2C)cc(Br)c1OCc1ccccc1.
What is the InChIKey of 3-bromo-5-methoxy-N'-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-phenylmethoxybenzohydrazide?
The InChIKey is OPHCDZGOYSLOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN6O4S/c1-16-8-6-7-11-20(16)32-25(29-30-31-32)37-15-22(33)27-28-24(34)18-12-19(26)23(21(13-18)35-2)36-14-17-9-4-3-5-10-17/h3-13H,14-15H2,1-2H3,(H,27,33)(H,28,34).
What are the key properties of 3-bromo-5-methoxy-N'-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-phenylmethoxybenzohydrazide?
3-bromo-5-methoxy-N'-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-phenylmethoxybenzohydrazide has a molecular weight of 583.47 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-N'-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-phenylmethoxybenzohydrazide is sourced from PubChem (CID 4854392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).