4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

C20H19BrN4O2S — CID 6892438

IUPAC4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
SMILESCC(C)c1nnc(SCc2ccc(Br)cc2)n1/N=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H19BrN4O2S/c1-13(2)18-23-24-20(28-12-15-5-9-17(21)10-6-15)25(18)22-11-14-3-7-16(8-4-14)19(26)27/h3-11,13H,12H2,1-2H3,(H,26,27)/b22-11+
InChIKeyVHLPTMGDCUAAGX-SSDVNMTOSA-N
MW459.37 g/mol
LogP5.04
Rot. Bonds7

About 4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid (PubChem CID 6892438) has the molecular formula C20H19BrN4O2S and a molecular weight of 459.37 g/mol. Its IUPAC name is 4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
PubChem CID6892438
Molecular FormulaC20H19BrN4O2S
Molecular Weight459.37 g/mol
Exact Mass458.04
IUPAC Name4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
SMILESCC(C)c1nnc(SCc2ccc(Br)cc2)n1/N=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H19BrN4O2S/c1-13(2)18-23-24-20(28-12-15-5-9-17(21)10-6-15)25(18)22-11-14-3-7-16(8-4-14)19(26)27/h3-11,13H,12H2,1-2H3,(H,26,27)/b22-11+
InChIKeyVHLPTMGDCUAAGX-SSDVNMTOSA-N
XLogP5.04
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.37
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid 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

(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-1-pyridin-2-ylmethanimine
CID 6892383
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(4-propan-2-ylphenyl)methanimine
CID 6892261
4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 6892212
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine
CID 6892370
4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]-N,N-dimethylaniline
CID 6892246
3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole
CID 19717160
(Z)-1-(4-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522097
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-chlorophenyl)methanimine
CID 6892470
(E)-1-(3-bromophenyl)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine
CID 6892256
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-3-ylmethanimine
CID 6892322
methyl (2E)-2-[2-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-2-methoxyiminoacetate
CID 139220912
(R)-[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol
CID 1273436

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The IUPAC name of 4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid (CID 6892438) is 4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The canonical SMILES for 4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid is CC(C)c1nnc(SCc2ccc(Br)cc2)n1/N=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The InChIKey is VHLPTMGDCUAAGX-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H19BrN4O2S/c1-13(2)18-23-24-20(28-12-15-5-9-17(21)10-6-15)25(18)22-11-14-3-7-16(8-4-14)19(26)27/h3-11,13H,12H2,1-2H3,(H,26,27)/b22-11+.
What are the key properties of 4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid has a molecular weight of 459.37 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid is sourced from PubChem (CID 6892438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).