6-[5-[3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline

C19H12F3N7OS — CID 147670964

IUPAC6-[5-[3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cc(-c2ccc(-c3nc(SCC4=NN=NC4)n[nH]3)o2)cc2cccnc12
InChIInChI=1S/C19H12F3N7OS/c20-19(21,22)13-7-11(6-10-2-1-5-23-16(10)13)14-3-4-15(30-14)17-25-18(28-27-17)31-9-12-8-24-29-26-12/h1-7H,8-9H2,(H,25,27,28)
InChIKeyGNFKALCSYCGVJG-UHFFFAOYSA-N
MW443.41 g/mol
LogP5.21
Rot. Bonds5

About 6-[5-[3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline

6-[5-[3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline (PubChem CID 147670964) has the molecular formula C19H12F3N7OS and a molecular weight of 443.41 g/mol. Its IUPAC name is 6-[5-[3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name6-[5-[3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline
PubChem CID147670964
Molecular FormulaC19H12F3N7OS
Molecular Weight443.41 g/mol
Exact Mass443.08
IUPAC Name6-[5-[3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cc(-c2ccc(-c3nc(SCC4=NN=NC4)n[nH]3)o2)cc2cccnc12
InChIInChI=1S/C19H12F3N7OS/c20-19(21,22)13-7-11(6-10-2-1-5-23-16(10)13)14-3-4-15(30-14)17-25-18(28-27-17)31-9-12-8-24-29-26-12/h1-7H,8-9H2,(H,25,27,28)
InChIKeyGNFKALCSYCGVJG-UHFFFAOYSA-N
XLogP5.21
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.41
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylfuran-2-yl)quinazoline
CID 23537615
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
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
1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141178
ethane;2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 144951385
N'-amino-2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;N,N'-diamino-2-[[5-[5-[2-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;ethane
CID 144951467
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
Ethanone, 2-(5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(1H-indol-3-yl)-
CID 693028

Frequently Asked Questions

What is the IUPAC name of 6-[5-[3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 6-[5-[3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline (CID 147670964) is 6-[5-[3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 6-[5-[3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 6-[5-[3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline is FC(F)(F)c1cc(-c2ccc(-c3nc(SCC4=NN=NC4)n[nH]3)o2)cc2cccnc12.
What is the InChIKey of 6-[5-[3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline?
The InChIKey is GNFKALCSYCGVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N7OS/c20-19(21,22)13-7-11(6-10-2-1-5-23-16(10)13)14-3-4-15(30-14)17-25-18(28-27-17)31-9-12-8-24-29-26-12/h1-7H,8-9H2,(H,25,27,28).
What are the key properties of 6-[5-[3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline?
6-[5-[3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline has a molecular weight of 443.41 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 147670964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).