4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-bromobenzene-1,3-diol

C16H13BrN4O2S — CID 135841690

IUPAC4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-bromobenzene-1,3-diol
SMILESOc1cc(O)c(/C=N/n2cnnc2SCc2ccccc2)cc1Br
InChIInChI=1S/C16H13BrN4O2S/c17-13-6-12(14(22)7-15(13)23)8-19-21-10-18-20-16(21)24-9-11-4-2-1-3-5-11/h1-8,10,22-23H,9H2/b19-8+
InChIKeyKUXNZLRSUABINH-UFWORHAWSA-N
MW405.28 g/mol
LogP3.63
Rot. Bonds5

About 4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-bromobenzene-1,3-diol

4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-bromobenzene-1,3-diol (PubChem CID 135841690) has the molecular formula C16H13BrN4O2S and a molecular weight of 405.28 g/mol. Its IUPAC name is 4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-bromobenzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-bromobenzene-1,3-diol
PubChem CID135841690
Molecular FormulaC16H13BrN4O2S
Molecular Weight405.28 g/mol
Exact Mass403.99
IUPAC Name4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-bromobenzene-1,3-diol
SMILESOc1cc(O)c(/C=N/n2cnnc2SCc2ccccc2)cc1Br
InChIInChI=1S/C16H13BrN4O2S/c17-13-6-12(14(22)7-15(13)23)8-19-21-10-18-20-16(21)24-9-11-4-2-1-3-5-11/h1-8,10,22-23H,9H2/b19-8+
InChIKeyKUXNZLRSUABINH-UFWORHAWSA-N
XLogP3.63
TPSA83.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
CID 71967020
4-bromo-2-[[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol
CID 1181357
4-bromo-2-[(Z)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol
CID 136847270
4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenol
CID 136801945
(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine
CID 40874788
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine
CID 22693938
3-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol
CID 135558345
N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2,5-dimethoxyphenyl)methanimine
CID 1181348
4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol
CID 1181346
4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diolate
CID 7710847
4-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol
CID 135552080
4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline
CID 5343383

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-bromobenzene-1,3-diol?
The IUPAC name of 4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-bromobenzene-1,3-diol (CID 135841690) is 4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-bromobenzene-1,3-diol.
What is the SMILES notation for 4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-bromobenzene-1,3-diol?
The canonical SMILES for 4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-bromobenzene-1,3-diol is Oc1cc(O)c(/C=N/n2cnnc2SCc2ccccc2)cc1Br.
What is the InChIKey of 4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-bromobenzene-1,3-diol?
The InChIKey is KUXNZLRSUABINH-UFWORHAWSA-N. The full InChI is InChI=1S/C16H13BrN4O2S/c17-13-6-12(14(22)7-15(13)23)8-19-21-10-18-20-16(21)24-9-11-4-2-1-3-5-11/h1-8,10,22-23H,9H2/b19-8+.
What are the key properties of 4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-bromobenzene-1,3-diol?
4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-bromobenzene-1,3-diol has a molecular weight of 405.28 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-bromobenzene-1,3-diol is sourced from PubChem (CID 135841690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).