3-[5-[1-(4-acetyl-2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one

C29H27F2N3O5 — CID 135955889

IUPAC3-[5-[1-(4-acetyl-2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one
SMILESCOC1Cc2ccc(-n3c(-c4cc(C(C)Cc5c(F)cc(C(C)=O)cc5F)c(O)cc4O)n[nH]c3=O)cc2C1
InChIInChI=1S/C29H27F2N3O5/c1-14(6-22-24(30)10-17(15(2)35)11-25(22)31)21-12-23(27(37)13-26(21)36)28-32-33-29(38)34(28)19-5-4-16-8-20(39-3)9-18(16)7-19/h4-5,7,10-14,20,36-37H,6,8-9H2,1-3H3,(H,33,38)
InChIKeySWZIXDXOZHFPAM-UHFFFAOYSA-N
MW535.55 g/mol
LogP4.58
Rot. Bonds7

About 3-[5-[1-(4-acetyl-2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one

3-[5-[1-(4-acetyl-2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one (PubChem CID 135955889) has the molecular formula C29H27F2N3O5 and a molecular weight of 535.55 g/mol. Its IUPAC name is 3-[5-[1-(4-acetyl-2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[5-[1-(4-acetyl-2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one
PubChem CID135955889
Molecular FormulaC29H27F2N3O5
Molecular Weight535.55 g/mol
Exact Mass535.19
IUPAC Name3-[5-[1-(4-acetyl-2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one
SMILESCOC1Cc2ccc(-n3c(-c4cc(C(C)Cc5c(F)cc(C(C)=O)cc5F)c(O)cc4O)n[nH]c3=O)cc2C1
InChIInChI=1S/C29H27F2N3O5/c1-14(6-22-24(30)10-17(15(2)35)11-25(22)31)21-12-23(27(37)13-26(21)36)28-32-33-29(38)34(28)19-5-4-16-8-20(39-3)9-18(16)7-19/h4-5,7,10-14,20,36-37H,6,8-9H2,1-3H3,(H,33,38)
InChIKeySWZIXDXOZHFPAM-UHFFFAOYSA-N
XLogP4.58
TPSA117.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[5-[1-(4-acetyl-2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(4-acetyl-2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[5-[1-(4-acetyl-2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one (CID 135955889) is 3-[5-[1-(4-acetyl-2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[5-[1-(4-acetyl-2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[5-[1-(4-acetyl-2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one is COC1Cc2ccc(-n3c(-c4cc(C(C)Cc5c(F)cc(C(C)=O)cc5F)c(O)cc4O)n[nH]c3=O)cc2C1.
What is the InChIKey of 3-[5-[1-(4-acetyl-2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is SWZIXDXOZHFPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O5/c1-14(6-22-24(30)10-17(15(2)35)11-25(22)31)21-12-23(27(37)13-26(21)36)28-32-33-29(38)34(28)19-5-4-16-8-20(39-3)9-18(16)7-19/h4-5,7,10-14,20,36-37H,6,8-9H2,1-3H3,(H,33,38).
What are the key properties of 3-[5-[1-(4-acetyl-2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one?
3-[5-[1-(4-acetyl-2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 535.55 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(4-acetyl-2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135955889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).