2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C23H19FN4O3S — CID 123150155

About 2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 123150155) has the molecular formula C23H19FN4O3S and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• PubChem CID: 123150155
• Molecular Formula: C23H19FN4O3S
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.12
• IUPAC Name: 2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• SMILES: O=C(O)CSC1N=C(c2ccc(-c3ccc4c(ccn4Cc4ccc(F)cc4)c3)o2)NN1
• InChI: InChI=1S/C23H19FN4O3S/c24-17-4-1-14(2-5-17)12-28-10-9-15-11-16(3-6-18(15)28)19-7-8-20(31-19)22-25-23(27-26-22)32-13-21(29)30/h1-11,23,27H,12-13H2,(H,25,26)(H,29,30)
• InChIKey: PGFCUWVIRXFPPE-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 91.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.50
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 123150155) is 2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSC1N=C(c2ccc(-c3ccc4c(ccn4Cc4ccc(F)cc4)c3)o2)NN1.

What is the InChIKey of 2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The InChIKey is PGFCUWVIRXFPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3S/c24-17-4-1-14(2-5-17)12-28-10-9-15-11-16(3-6-18(15)28)19-7-8-20(31-19)22-25-23(27-26-22)32-13-21(29)30/h1-11,23,27H,12-13H2,(H,25,26)(H,29,30).

What are the key properties of 2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 450.50 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 123150155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).