3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid

C14H17N3O3S — CID 63097926

IUPAC3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid
SMILESCC(C)n1c(SCC(C(=O)O)c2ccccc2)n[nH]c1=O
InChIInChI=1S/C14H17N3O3S/c1-9(2)17-13(20)15-16-14(17)21-8-11(12(18)19)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyQLCICADZNMORPU-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.11
Rot. Bonds6

About 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid

3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid (PubChem CID 63097926) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid
PubChem CID63097926
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid
SMILESCC(C)n1c(SCC(C(=O)O)c2ccccc2)n[nH]c1=O
InChIInChI=1S/C14H17N3O3S/c1-9(2)17-13(20)15-16-14(17)21-8-11(12(18)19)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyQLCICADZNMORPU-UHFFFAOYSA-N
XLogP2.11
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid?
The IUPAC name of 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid (CID 63097926) is 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid is CC(C)n1c(SCC(C(=O)O)c2ccccc2)n[nH]c1=O.
What is the InChIKey of 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid?
The InChIKey is QLCICADZNMORPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-9(2)17-13(20)15-16-14(17)21-8-11(12(18)19)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,15,20)(H,18,19).
What are the key properties of 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid?
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid has a molecular weight of 307.38 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid is sourced from PubChem (CID 63097926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).