2-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzoic acid

C17H14N4O2S — CID 71967020

IUPAC2-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
SMILESO=C(O)c1ccccc1C=Nn1cnnc1SCc1ccccc1
InChIInChI=1S/C17H14N4O2S/c22-16(23)15-9-5-4-8-14(15)10-19-21-12-18-20-17(21)24-11-13-6-2-1-3-7-13/h1-10,12H,11H2,(H,22,23)
InChIKeyHAPLPGRRTZPILX-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.15
Rot. Bonds6

About 2-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzoic acid

2-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzoic acid (PubChem CID 71967020) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 2-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
PubChem CID71967020
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name2-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
SMILESO=C(O)c1ccccc1C=Nn1cnnc1SCc1ccccc1
InChIInChI=1S/C17H14N4O2S/c22-16(23)15-9-5-4-8-14(15)10-19-21-12-18-20-17(21)24-11-13-6-2-1-3-7-13/h1-10,12H,11H2,(H,22,23)
InChIKeyHAPLPGRRTZPILX-UHFFFAOYSA-N
XLogP3.15
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-bromobenzene-1,3-diol
CID 135841690
4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diolate
CID 7710847
(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-2-propoxyphenyl)methanimine
CID 7710575
3-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol
CID 135558345
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-naphthalen-1-ylmethanimine
CID 6892113
N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2,5-dimethoxyphenyl)methanimine
CID 1181348
4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline
CID 5343383
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2-chloro-6-fluorophenyl)methanimine
CID 6863736
(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
(Z,Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-2-methyl-3-phenylprop-2-en-1-imine
CID 7710840
4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenol
CID 136801945

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzoic acid?
The IUPAC name of 2-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzoic acid (CID 71967020) is 2-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzoic acid.
What is the SMILES notation for 2-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzoic acid?
The canonical SMILES for 2-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzoic acid is O=C(O)c1ccccc1C=Nn1cnnc1SCc1ccccc1.
What is the InChIKey of 2-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzoic acid?
The InChIKey is HAPLPGRRTZPILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c22-16(23)15-9-5-4-8-14(15)10-19-21-12-18-20-17(21)24-11-13-6-2-1-3-7-13/h1-10,12H,11H2,(H,22,23).
What are the key properties of 2-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzoic acid?
2-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzoic acid has a molecular weight of 338.39 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzoic acid is sourced from PubChem (CID 71967020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).