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

C18H11F3N8OS — CID 118480077

IUPAC6-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cc(-c2ccc(-c3nc(SCc4nn[nH]n4)n[nH]3)o2)cc2cccnc12
InChIInChI=1S/C18H11F3N8OS/c19-18(20,21)11-7-10(6-9-2-1-5-22-15(9)11)12-3-4-13(30-12)16-23-17(27-26-16)31-8-14-24-28-29-25-14/h1-7H,8H2,(H,23,26,27)(H,24,25,28,29)
InChIKeyMJGWFNGKBSVNDC-UHFFFAOYSA-N
MW444.40 g/mol
LogP4.10
Rot. Bonds5

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

6-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline (PubChem CID 118480077) has the molecular formula C18H11F3N8OS and a molecular weight of 444.40 g/mol. Its IUPAC name is 6-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name6-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline
PubChem CID118480077
Molecular FormulaC18H11F3N8OS
Molecular Weight444.40 g/mol
Exact Mass444.07
IUPAC Name6-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cc(-c2ccc(-c3nc(SCc4nn[nH]n4)n[nH]3)o2)cc2cccnc12
InChIInChI=1S/C18H11F3N8OS/c19-18(20,21)11-7-10(6-9-2-1-5-22-15(9)11)12-3-4-13(30-12)16-23-17(27-26-16)31-8-14-24-28-29-25-14/h1-7H,8H2,(H,23,26,27)(H,24,25,28,29)
InChIKeyMJGWFNGKBSVNDC-UHFFFAOYSA-N
XLogP4.10
TPSA122.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 6-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline (CID 118480077) is 6-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 6-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 6-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline is FC(F)(F)c1cc(-c2ccc(-c3nc(SCc4nn[nH]n4)n[nH]3)o2)cc2cccnc12.
What is the InChIKey of 6-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline?
The InChIKey is MJGWFNGKBSVNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N8OS/c19-18(20,21)11-7-10(6-9-2-1-5-22-15(9)11)12-3-4-13(30-12)16-23-17(27-26-16)31-8-14-24-28-29-25-14/h1-7H,8H2,(H,23,26,27)(H,24,25,28,29).
What are the key properties of 6-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline?
6-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline has a molecular weight of 444.40 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 118480077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).