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

C13H15N3O2S — CID 762206

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)O
InChIInChI=1S/C13H15N3O2S/c1-2-16-11(8-10-6-4-3-5-7-10)14-15-13(16)19-9-12(17)18/h3-7H,2,8-9H2,1H3,(H,17,18)
InChIKeySOFFAYFOYGHQBD-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.07
Rot. Bonds6

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

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 762206) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID762206
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)O
InChIInChI=1S/C13H15N3O2S/c1-2-16-11(8-10-6-4-3-5-7-10)14-15-13(16)19-9-12(17)18/h3-7H,2,8-9H2,1H3,(H,17,18)
InChIKeySOFFAYFOYGHQBD-UHFFFAOYSA-N
XLogP2.07
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 762206) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is CCn1c(Cc2ccccc2)nnc1SCC(=O)O.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is SOFFAYFOYGHQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-2-16-11(8-10-6-4-3-5-7-10)14-15-13(16)19-9-12(17)18/h3-7H,2,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 277.35 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 762206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).