3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one

C30H31FN4O3 — CID 135955807

IUPAC3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one
SMILESCC(Cc1ccc(F)cc1)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)CC(N2CCCC2)C3)c(O)cc1O
InChIInChI=1S/C30H31FN4O3/c1-18(12-19-4-7-22(31)8-5-19)25-16-26(28(37)17-27(25)36)29-32-33-30(38)35(29)23-9-6-20-13-24(15-21(20)14-23)34-10-2-3-11-34/h4-9,14,16-18,24,36-37H,2-3,10-13,15H2,1H3,(H,33,38)
InChIKeyXTEWVGXUILXBRD-UHFFFAOYSA-N
MW514.60 g/mol
LogP4.69
Rot. Bonds6

About 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one

3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one (PubChem CID 135955807) has the molecular formula C30H31FN4O3 and a molecular weight of 514.60 g/mol. Its IUPAC name is 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one
PubChem CID135955807
Molecular FormulaC30H31FN4O3
Molecular Weight514.60 g/mol
Exact Mass514.24
IUPAC Name3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one
SMILESCC(Cc1ccc(F)cc1)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)CC(N2CCCC2)C3)c(O)cc1O
InChIInChI=1S/C30H31FN4O3/c1-18(12-19-4-7-22(31)8-5-19)25-16-26(28(37)17-27(25)36)29-32-33-30(38)35(29)23-9-6-20-13-24(15-21(20)14-23)34-10-2-3-11-34/h4-9,14,16-18,24,36-37H,2-3,10-13,15H2,1H3,(H,33,38)
InChIKeyXTEWVGXUILXBRD-UHFFFAOYSA-N
XLogP4.69
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 135475931
4-(4-(2,3-dihydro-1H-inden-5-yl)-5-hydroxy-4H-1,2,4-triazol-3-yl)-5-hydroxy-2-isopropylphenyl dihydrogen phosphate
CID 135949547
5-(2,4-Dihydroxy-5-isopropylphenyl)-4-[4-(4-methylpiperazin-1-ylmethyl)phenyl]-2,4-dihydro-[1,2,4]triazol-3-one
CID 135907042
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methyl-2,3-dihydroindol-5-yl)-1H-1,2,4-triazol-5-one
CID 135906981
3-[5-(2-cyclohexylethyl)-2,4-dihydroxyphenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 135399734
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(dimethylamino)-3-fluorophenyl]-1H-1,2,4-triazol-5-one
CID 135869620
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one
CID 135869624
3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-[2-(methoxymethoxy)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one
CID 135955806
3-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazole-5-thione
CID 135955808
3-[5-[1-(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 135955885
3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-one
CID 135955888
3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one
CID 135955898

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one (CID 135955807) is 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one is CC(Cc1ccc(F)cc1)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)CC(N2CCCC2)C3)c(O)cc1O.
What is the InChIKey of 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is XTEWVGXUILXBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O3/c1-18(12-19-4-7-22(31)8-5-19)25-16-26(28(37)17-27(25)36)29-32-33-30(38)35(29)23-9-6-20-13-24(15-21(20)14-23)34-10-2-3-11-34/h4-9,14,16-18,24,36-37H,2-3,10-13,15H2,1H3,(H,33,38).
What are the key properties of 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one?
3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 514.60 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135955807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).