2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H9F3N4O3S — CID 118479862

IUPAC2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(-c3ccc(C(F)(F)F)nc3)o2)n1
InChIInChI=1S/C14H9F3N4O3S/c15-14(16,17)10-4-1-7(5-18-10)8-2-3-9(24-8)12-19-13(21-20-12)25-6-11(22)23/h1-5H,6H2,(H,22,23)(H,19,20,21)
InChIKeyQHBZQWAEGXVEMP-UHFFFAOYSA-N
MW370.31 g/mol
LogP3.32
Rot. Bonds5

About 2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118479862) has the molecular formula C14H9F3N4O3S and a molecular weight of 370.31 g/mol. Its IUPAC name is 2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118479862
Molecular FormulaC14H9F3N4O3S
Molecular Weight370.31 g/mol
Exact Mass370.03
IUPAC Name2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(-c3ccc(C(F)(F)F)nc3)o2)n1
InChIInChI=1S/C14H9F3N4O3S/c15-14(16,17)10-4-1-7(5-18-10)8-2-3-9(24-8)12-19-13(21-20-12)25-6-11(22)23/h1-5H,6H2,(H,22,23)(H,19,20,21)
InChIKeyQHBZQWAEGXVEMP-UHFFFAOYSA-N
XLogP3.32
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118479862) is 2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2ccc(-c3ccc(C(F)(F)F)nc3)o2)n1.
What is the InChIKey of 2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QHBZQWAEGXVEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O3S/c15-14(16,17)10-4-1-7(5-18-10)8-2-3-9(24-8)12-19-13(21-20-12)25-6-11(22)23/h1-5H,6H2,(H,22,23)(H,19,20,21).
What are the key properties of 2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 370.31 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118479862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).