2-[[5-[5-(3-fluoro-5-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H10FN3O4S — CID 118479831

IUPAC2-[[5-[5-(3-fluoro-5-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(-c3cc(O)cc(F)c3)o2)n1
InChIInChI=1S/C14H10FN3O4S/c15-8-3-7(4-9(19)5-8)10-1-2-11(22-10)13-16-14(18-17-13)23-6-12(20)21/h1-5,19H,6H2,(H,20,21)(H,16,17,18)
InChIKeyAMMCCHFCWXAOMT-UHFFFAOYSA-N
MW335.32 g/mol
LogP2.75
Rot. Bonds5

About 2-[[5-[5-(3-fluoro-5-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[5-(3-fluoro-5-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118479831) has the molecular formula C14H10FN3O4S and a molecular weight of 335.32 g/mol. Its IUPAC name is 2-[[5-[5-(3-fluoro-5-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[5-(3-fluoro-5-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118479831
Molecular FormulaC14H10FN3O4S
Molecular Weight335.32 g/mol
Exact Mass335.04
IUPAC Name2-[[5-[5-(3-fluoro-5-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(-c3cc(O)cc(F)c3)o2)n1
InChIInChI=1S/C14H10FN3O4S/c15-8-3-7(4-9(19)5-8)10-1-2-11(22-10)13-16-14(18-17-13)23-6-12(20)21/h1-5,19H,6H2,(H,20,21)(H,16,17,18)
InChIKeyAMMCCHFCWXAOMT-UHFFFAOYSA-N
XLogP2.75
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(3-fluoro-5-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[5-(3-fluoro-5-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118479831) is 2-[[5-[5-(3-fluoro-5-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[5-(3-fluoro-5-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[5-(3-fluoro-5-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2ccc(-c3cc(O)cc(F)c3)o2)n1.
What is the InChIKey of 2-[[5-[5-(3-fluoro-5-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is AMMCCHFCWXAOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O4S/c15-8-3-7(4-9(19)5-8)10-1-2-11(22-10)13-16-14(18-17-13)23-6-12(20)21/h1-5,19H,6H2,(H,20,21)(H,16,17,18).
What are the key properties of 2-[[5-[5-(3-fluoro-5-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[5-(3-fluoro-5-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 335.32 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-(3-fluoro-5-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118479831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).