3-[2,4-dihydroxy-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one

C25H17F5N4O3 — CID 135955841

IUPAC3-[2,4-dihydroxy-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
SMILESCn1ccc2cc(-n3c(-c4cc(CCc5c(F)c(F)c(F)c(F)c5F)c(O)cc4O)n[nH]c3=O)ccc21
InChIInChI=1S/C25H17F5N4O3/c1-33-7-6-11-8-13(3-5-16(11)33)34-24(31-32-25(34)37)15-9-12(17(35)10-18(15)36)2-4-14-19(26)21(28)23(30)22(29)20(14)27/h3,5-10,35-36H,2,4H2,1H3,(H,32,37)
InChIKeyMDLRSVGCGMFWEW-UHFFFAOYSA-N
MW516.43 g/mol
LogP4.61
Rot. Bonds5

About 3-[2,4-dihydroxy-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one

3-[2,4-dihydroxy-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one (PubChem CID 135955841) has the molecular formula C25H17F5N4O3 and a molecular weight of 516.43 g/mol. Its IUPAC name is 3-[2,4-dihydroxy-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2,4-dihydroxy-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
PubChem CID135955841
Molecular FormulaC25H17F5N4O3
Molecular Weight516.43 g/mol
Exact Mass516.12
IUPAC Name3-[2,4-dihydroxy-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
SMILESCn1ccc2cc(-n3c(-c4cc(CCc5c(F)c(F)c(F)c(F)c5F)c(O)cc4O)n[nH]c3=O)ccc21
InChIInChI=1S/C25H17F5N4O3/c1-33-7-6-11-8-13(3-5-16(11)33)34-24(31-32-25(34)37)15-9-12(17(35)10-18(15)36)2-4-14-19(26)21(28)23(30)22(29)20(14)27/h3,5-10,35-36H,2,4H2,1H3,(H,32,37)
InChIKeyMDLRSVGCGMFWEW-UHFFFAOYSA-N
XLogP4.61
TPSA96.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.43
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dihydroxy-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2,4-dihydroxy-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one (CID 135955841) is 3-[2,4-dihydroxy-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2,4-dihydroxy-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2,4-dihydroxy-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one is Cn1ccc2cc(-n3c(-c4cc(CCc5c(F)c(F)c(F)c(F)c5F)c(O)cc4O)n[nH]c3=O)ccc21.
What is the InChIKey of 3-[2,4-dihydroxy-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is MDLRSVGCGMFWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F5N4O3/c1-33-7-6-11-8-13(3-5-16(11)33)34-24(31-32-25(34)37)15-9-12(17(35)10-18(15)36)2-4-14-19(26)21(28)23(30)22(29)20(14)27/h3,5-10,35-36H,2,4H2,1H3,(H,32,37).
What are the key properties of 3-[2,4-dihydroxy-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
3-[2,4-dihydroxy-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 516.43 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dihydroxy-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135955841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).