3-[5-[2-(2-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one

C25H21FN4O3 — CID 135955859

IUPAC3-[5-[2-(2-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
SMILESCn1ccc2cc(-n3c(-c4cc(CCc5ccccc5F)c(O)cc4O)n[nH]c3=O)ccc21
InChIInChI=1S/C25H21FN4O3/c1-29-11-10-16-12-18(8-9-21(16)29)30-24(27-28-25(30)33)19-13-17(22(31)14-23(19)32)7-6-15-4-2-3-5-20(15)26/h2-5,8-14,31-32H,6-7H2,1H3,(H,28,33)
InChIKeyYSJMVEHYDCECFV-UHFFFAOYSA-N
MW444.47 g/mol
LogP4.05
Rot. Bonds5

About 3-[5-[2-(2-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one

3-[5-[2-(2-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one (PubChem CID 135955859) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 3-[5-[2-(2-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[5-[2-(2-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
PubChem CID135955859
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name3-[5-[2-(2-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
SMILESCn1ccc2cc(-n3c(-c4cc(CCc5ccccc5F)c(O)cc4O)n[nH]c3=O)ccc21
InChIInChI=1S/C25H21FN4O3/c1-29-11-10-16-12-18(8-9-21(16)29)30-24(27-28-25(30)33)19-13-17(22(31)14-23(19)32)7-6-15-4-2-3-5-20(15)26/h2-5,8-14,31-32H,6-7H2,1H3,(H,28,33)
InChIKeyYSJMVEHYDCECFV-UHFFFAOYSA-N
XLogP4.05
TPSA96.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[5-[2-(2-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one (CID 135955859) is 3-[5-[2-(2-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[5-[2-(2-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[5-[2-(2-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one is Cn1ccc2cc(-n3c(-c4cc(CCc5ccccc5F)c(O)cc4O)n[nH]c3=O)ccc21.
What is the InChIKey of 3-[5-[2-(2-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is YSJMVEHYDCECFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c1-29-11-10-16-12-18(8-9-21(16)29)30-24(27-28-25(30)33)19-13-17(22(31)14-23(19)32)7-6-15-4-2-3-5-20(15)26/h2-5,8-14,31-32H,6-7H2,1H3,(H,28,33).
What are the key properties of 3-[5-[2-(2-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
3-[5-[2-(2-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 444.47 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135955859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).