2-tert-butyl-5-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-one

C28H36N4O3 — CID 168784591

IUPAC2-tert-butyl-5-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-one
SMILESCC(C)c1cc(-c2nn(C(C)(C)C)c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1OC(C)(C)C
InChIInChI=1S/C28H36N4O3/c1-17(2)20-15-21(23(33)16-24(20)35-28(6,7)8)25-29-32(27(3,4)5)26(34)31(25)19-10-11-22-18(14-19)12-13-30(22)9/h10-17,33H,1-9H3
InChIKeyGVULELIUZLLWIT-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.95
Rot. Bonds4

About 2-tert-butyl-5-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-one

2-tert-butyl-5-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-one (PubChem CID 168784591) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-tert-butyl-5-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-one
PubChem CID168784591
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name2-tert-butyl-5-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-one
SMILESCC(C)c1cc(-c2nn(C(C)(C)C)c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1OC(C)(C)C
InChIInChI=1S/C28H36N4O3/c1-17(2)20-15-21(23(33)16-24(20)35-28(6,7)8)25-29-32(27(3,4)5)26(34)31(25)19-10-11-22-18(14-19)12-13-30(22)9/h10-17,33H,1-9H3
InChIKeyGVULELIUZLLWIT-UHFFFAOYSA-N
XLogP5.95
TPSA74.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-tert-butyl-5-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-one with MolForge

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Related Compounds

[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate
CID 135955938
[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 135971850
5-[4-(difluoromethoxy)-2-hydroxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide
CID 135924410
4-[5-amino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-5-methoxy-2-propan-2-ylphenol
CID 136603143
sodium;hydride;[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate
CID 173008682
N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
CID 135971886
[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl]carbamic acid
CID 151540062
3-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazole-1-carboxylic acid
CID 123180869
3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
CID 24898814
4-[5-[(2-aminophenyl)methylsulfanyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;hydrochloride
CID 173052265
N-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide
CID 66986539
3-[2-amino-5-[1-(4-fluorophenyl)propan-2-yl]-4-hydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
CID 143589407

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-one?
The IUPAC name of 2-tert-butyl-5-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-one (CID 168784591) is 2-tert-butyl-5-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-tert-butyl-5-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-tert-butyl-5-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-one is CC(C)c1cc(-c2nn(C(C)(C)C)c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1OC(C)(C)C.
What is the InChIKey of 2-tert-butyl-5-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-one?
The InChIKey is GVULELIUZLLWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-17(2)20-15-21(23(33)16-24(20)35-28(6,7)8)25-29-32(27(3,4)5)26(34)31(25)19-10-11-22-18(14-19)12-13-30(22)9/h10-17,33H,1-9H3.
What are the key properties of 2-tert-butyl-5-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-one?
2-tert-butyl-5-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-one has a molecular weight of 476.62 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 168784591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).