3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid

C19H19N3O2S — CID 2223458

IUPAC3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESCCn1c(Cc2ccccc2)nnc1SCc1cccc(C(=O)O)c1
InChIInChI=1S/C19H19N3O2S/c1-2-22-17(12-14-7-4-3-5-8-14)20-21-19(22)25-13-15-9-6-10-16(11-15)18(23)24/h3-11H,2,12-13H2,1H3,(H,23,24)
InChIKeyTVQODRIHYSLJCY-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.88
Rot. Bonds7

About 3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid

3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (PubChem CID 2223458) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
PubChem CID2223458
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESCCn1c(Cc2ccccc2)nnc1SCc1cccc(C(=O)O)c1
InChIInChI=1S/C19H19N3O2S/c1-2-22-17(12-14-7-4-3-5-8-14)20-21-19(22)25-13-15-9-6-10-16(11-15)18(23)24/h3-11H,2,12-13H2,1H3,(H,23,24)
InChIKeyTVQODRIHYSLJCY-UHFFFAOYSA-N
XLogP3.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (CID 2223458) is 3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is CCn1c(Cc2ccccc2)nnc1SCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The InChIKey is TVQODRIHYSLJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-2-22-17(12-14-7-4-3-5-8-14)20-21-19(22)25-13-15-9-6-10-16(11-15)18(23)24/h3-11H,2,12-13H2,1H3,(H,23,24).
What are the key properties of 3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid has a molecular weight of 353.45 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 2223458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).