1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C24H19FN4O2S — CID 126610049

IUPAC1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2ccc(-c3ccc4c(ccn4Cc4ccc(F)cc4)c3)o2)n1
InChIInChI=1S/C24H19FN4O2S/c1-15(30)14-32-24-26-23(27-28-24)22-9-8-21(31-22)18-4-7-20-17(12-18)10-11-29(20)13-16-2-5-19(25)6-3-16/h2-12H,13-14H2,1H3,(H,26,27,28)
InChIKeyCRYPERXWDKBXQZ-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.55
Rot. Bonds7

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

1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 126610049) has the molecular formula C24H19FN4O2S and a molecular weight of 446.51 g/mol. Its IUPAC name is 1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID126610049
Molecular FormulaC24H19FN4O2S
Molecular Weight446.51 g/mol
Exact Mass446.12
IUPAC Name1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2ccc(-c3ccc4c(ccn4Cc4ccc(F)cc4)c3)o2)n1
InChIInChI=1S/C24H19FN4O2S/c1-15(30)14-32-24-26-23(27-28-24)22-9-8-21(31-22)18-4-7-20-17(12-18)10-11-29(20)13-16-2-5-19(25)6-3-16/h2-12H,13-14H2,1H3,(H,26,27,28)
InChIKeyCRYPERXWDKBXQZ-UHFFFAOYSA-N
XLogP5.55
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 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) is 1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1n[nH]c(-c2ccc(-c3ccc4c(ccn4Cc4ccc(F)cc4)c3)o2)n1.
What is the InChIKey of 1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is CRYPERXWDKBXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2S/c1-15(30)14-32-24-26-23(27-28-24)22-9-8-21(31-22)18-4-7-20-17(12-18)10-11-29(20)13-16-2-5-19(25)6-3-16/h2-12H,13-14H2,1H3,(H,26,27,28).
What are the key properties of 1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 446.51 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 126610049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).