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

C16H15F3N4O3S — CID 144951385

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethane;2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC.O=C(O)CSc1n[nH]c(-c2ccc(-c3ccc(C(F)(F)F)nc3)o2)n1
InChIInChI=1S/C14H9F3N4O3S.C2H6/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;1-2/h1-5H,6H2,(H,22,23)(H,19,20,21);1-2H3
InChIKeyCXEHALGSTBQTGJ-UHFFFAOYSA-N
MW400.38 g/mol
LogP4.35
Rot. Bonds5

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

Ethane;2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 144951385) has the molecular formula C16H15F3N4O3S and a molecular weight of 400.38 g/mol. Its IUPAC name is ethane;2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound NameEthane;2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID144951385
Molecular FormulaC16H15F3N4O3S
Molecular Weight400.38 g/mol
Exact Mass400.08
IUPAC Nameethane;2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC.O=C(O)CSc1n[nH]c(-c2ccc(-c3ccc(C(F)(F)F)nc3)o2)n1
InChIInChI=1S/C14H9F3N4O3S.C2H6/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;1-2/h1-5H,6H2,(H,22,23)(H,19,20,21);1-2H3
InChIKeyCXEHALGSTBQTGJ-UHFFFAOYSA-N
XLogP4.35
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Ethane;2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of Ethane;2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 144951385) is ethane;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 Ethane;2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for Ethane;2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC.O=C(O)CSc1n[nH]c(-c2ccc(-c3ccc(C(F)(F)F)nc3)o2)n1.
What is the InChIKey of Ethane;2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CXEHALGSTBQTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O3S.C2H6/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;1-2/h1-5H,6H2,(H,22,23)(H,19,20,21);1-2H3.
What are the key properties of Ethane;2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
Ethane;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 400.38 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ethane;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 144951385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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