2-[(1-benzyltriazol-4-yl)methylsulfanyl]benzoic acid

C17H15N3O2S — CID 155534792

IUPAC2-[(1-benzyltriazol-4-yl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C17H15N3O2S/c21-17(22)15-8-4-5-9-16(15)23-12-14-11-20(19-18-14)10-13-6-2-1-3-7-13/h1-9,11H,10,12H2,(H,21,22)
InChIKeyBPSMVJMZDNJYEG-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.32
Rot. Bonds6

About 2-[(1-benzyltriazol-4-yl)methylsulfanyl]benzoic acid

2-[(1-benzyltriazol-4-yl)methylsulfanyl]benzoic acid (PubChem CID 155534792) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-[(1-benzyltriazol-4-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(1-benzyltriazol-4-yl)methylsulfanyl]benzoic acid
PubChem CID155534792
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name2-[(1-benzyltriazol-4-yl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C17H15N3O2S/c21-17(22)15-8-4-5-9-16(15)23-12-14-11-20(19-18-14)10-13-6-2-1-3-7-13/h1-9,11H,10,12H2,(H,21,22)
InChIKeyBPSMVJMZDNJYEG-UHFFFAOYSA-N
XLogP3.32
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methylsulfanyl]benzoic acid
CID 155540310
2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid
CID 155566415
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 24884626
1,4-dibenzyltriazole
CID 56663361
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792
2-[(1-benzyltriazol-4-yl)methylamino]acetic acid
CID 102473436
dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate
CID 132562921
2-[4-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]phenyl]benzoic acid
CID 166385432
(1-benzyltriazol-4-yl)methyl benzoate
CID 16745949
1-benzyltriazole-4-carbonyl chloride
CID 87720228
1-benzyl-4-[[5-[(1-benzyltriazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-2-ium-2-yl]methyl]triazole
CID 123562951

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyltriazol-4-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(1-benzyltriazol-4-yl)methylsulfanyl]benzoic acid (CID 155534792) is 2-[(1-benzyltriazol-4-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(1-benzyltriazol-4-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(1-benzyltriazol-4-yl)methylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 2-[(1-benzyltriazol-4-yl)methylsulfanyl]benzoic acid?
The InChIKey is BPSMVJMZDNJYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c21-17(22)15-8-4-5-9-16(15)23-12-14-11-20(19-18-14)10-13-6-2-1-3-7-13/h1-9,11H,10,12H2,(H,21,22).
What are the key properties of 2-[(1-benzyltriazol-4-yl)methylsulfanyl]benzoic acid?
2-[(1-benzyltriazol-4-yl)methylsulfanyl]benzoic acid has a molecular weight of 325.39 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyltriazol-4-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 155534792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).