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

C13H15N3O3S — CID 2865041

IUPAC2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)Oc1ccccc1-c1nc(SCC(=O)O)n[nH]1
InChIInChI=1S/C13H15N3O3S/c1-8(2)19-10-6-4-3-5-9(10)12-14-13(16-15-12)20-7-11(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyPKQRPTBQWYLOJD-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.44
Rot. Bonds6

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

2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 2865041) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID2865041
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)Oc1ccccc1-c1nc(SCC(=O)O)n[nH]1
InChIInChI=1S/C13H15N3O3S/c1-8(2)19-10-6-4-3-5-9(10)12-14-13(16-15-12)20-7-11(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyPKQRPTBQWYLOJD-UHFFFAOYSA-N
XLogP2.44
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 2865041) is 2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)Oc1ccccc1-c1nc(SCC(=O)O)n[nH]1.
What is the InChIKey of 2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is PKQRPTBQWYLOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-8(2)19-10-6-4-3-5-9(10)12-14-13(16-15-12)20-7-11(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 293.35 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 2865041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).