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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

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

IUPAC2-[[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
SMILESO=C(O)CSC1N=C(c2ccc(-c3ccc4c(ccn4Cc4ccc(F)cc4)c3)o2)NN1
InChIInChI=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)
InChIKeyPGFCUWVIRXFPPE-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.04
Rot. Bonds7

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 Name2-[[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 CID123150155
Molecular FormulaC23H19FN4O3S
Molecular Weight450.50 g/mol
Exact Mass450.12
IUPAC Name2-[[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
SMILESO=C(O)CSC1N=C(c2ccc(-c3ccc4c(ccn4Cc4ccc(F)cc4)c3)o2)NN1
InChIInChI=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)
InChIKeyPGFCUWVIRXFPPE-UHFFFAOYSA-N
XLogP4.04
TPSA91.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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).

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