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

C16H15F3N4O3S — CID 144951385

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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Related Compounds

2-[5-(5-methyl-2-furyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl 4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl sulfide
CID 11841095
2-[[5-[5-[6-(trifluoromethyl)pyridin-3-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479862
2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479972
6-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline
CID 118480077
2-[[[Hydrazinyl-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid
CID 123608021
3-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol
CID 126610023
1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610049
N,N'-diamino-2-[[5-[5-[8-(trifluoromethyl)quinolin-6-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide
CID 144951489
1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propane-2,2-diol
CID 145085677
6-[5-[3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline
CID 147670964
6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline
CID 160786493
2-((5-(4,5-dimethylfuran-2-yl)-1H-1,2,4-triazol-3-ylthio)methyl)pyridine
CID 57330885

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).