2-[[5-[3-(6-methoxynaphthalen-2-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C21H17N3O3S — CID 71555523

IUPAC2-[[5-[3-(6-methoxynaphthalen-2-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc2cc(-c3cccc(-c4nc(SCC(=O)O)n[nH]4)c3)ccc2c1
InChIInChI=1S/C21H17N3O3S/c1-27-18-8-7-15-9-14(5-6-16(15)11-18)13-3-2-4-17(10-13)20-22-21(24-23-20)28-12-19(25)26/h2-11H,12H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyCAVOJMAAZZFQHO-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.48
Rot. Bonds6

About 2-[[5-[3-(6-methoxynaphthalen-2-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[3-(6-methoxynaphthalen-2-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 71555523) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[[5-[3-(6-methoxynaphthalen-2-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(6-methoxynaphthalen-2-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID71555523
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name2-[[5-[3-(6-methoxynaphthalen-2-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc2cc(-c3cccc(-c4nc(SCC(=O)O)n[nH]4)c3)ccc2c1
InChIInChI=1S/C21H17N3O3S/c1-27-18-8-7-15-9-14(5-6-16(15)11-18)13-3-2-4-17(10-13)20-22-21(24-23-20)28-12-19(25)26/h2-11H,12H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyCAVOJMAAZZFQHO-UHFFFAOYSA-N
XLogP4.48
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(6-methoxynaphthalen-2-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-(6-methoxynaphthalen-2-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 71555523) is 2-[[5-[3-(6-methoxynaphthalen-2-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[3-(6-methoxynaphthalen-2-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-(6-methoxynaphthalen-2-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1ccc2cc(-c3cccc(-c4nc(SCC(=O)O)n[nH]4)c3)ccc2c1.
What is the InChIKey of 2-[[5-[3-(6-methoxynaphthalen-2-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CAVOJMAAZZFQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-27-18-8-7-15-9-14(5-6-16(15)11-18)13-3-2-4-17(10-13)20-22-21(24-23-20)28-12-19(25)26/h2-11H,12H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 2-[[5-[3-(6-methoxynaphthalen-2-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[3-(6-methoxynaphthalen-2-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 391.45 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(6-methoxynaphthalen-2-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 71555523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).