5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;ethane

C25H33F3N4O3 — CID 176552418

IUPAC5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;ethane
SMILESCC.CC.Cc1ccc(-n2c(C(=O)NCC(F)(F)F)nnc2-c2cc(C(C)C)c(O)cc2O)cc1
InChIInChI=1S/C21H21F3N4O3.2C2H6/c1-11(2)14-8-15(17(30)9-16(14)29)18-26-27-19(20(31)25-10-21(22,23)24)28(18)13-6-4-12(3)5-7-13;2*1-2/h4-9,11,29-30H,10H2,1-3H3,(H,25,31);2*1-2H3
InChIKeyXZIVXCAKQIJKCC-UHFFFAOYSA-N
MW494.56 g/mol
LogP6.12
Rot. Bonds5

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;ethane

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;ethane (PubChem CID 176552418) has the molecular formula C25H33F3N4O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;ethane.

Molecular Properties

Compound Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;ethane
PubChem CID176552418
Molecular FormulaC25H33F3N4O3
Molecular Weight494.56 g/mol
Exact Mass494.25
IUPAC Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;ethane
SMILESCC.CC.Cc1ccc(-n2c(C(=O)NCC(F)(F)F)nnc2-c2cc(C(C)C)c(O)cc2O)cc1
InChIInChI=1S/C21H21F3N4O3.2C2H6/c1-11(2)14-8-15(17(30)9-16(14)29)18-26-27-19(20(31)25-10-21(22,23)24)28(18)13-6-4-12(3)5-7-13;2*1-2/h4-9,11,29-30H,10H2,1-3H3,(H,25,31);2*1-2H3
InChIKeyXZIVXCAKQIJKCC-UHFFFAOYSA-N
XLogP6.12
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,3,3,3-pentafluoropropyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 170547981
5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 135924268
ethane;5-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide
CID 176552304
[2-(methylamino)-2-oxoethyl] N-[[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]phenyl]methyl]carbamate
CID 177345847
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;ethane
CID 142606046
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide
CID 162740651
N-ethyl-5-(5-ethyl-2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 176679832
5-(2,4-dimethoxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide;ethane
CID 176552232
3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl formate
CID 144807686
ethane;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 143939815
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 135924338
ethane;N-ethyl-5-(5-ethyl-2-hydroxybenzene-4-id-1-yl)-4-(4-methylphenyl)-1,2,4-triazole-3-carboxamide;uranium
CID 176679831

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;ethane?
The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;ethane (CID 176552418) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;ethane.
What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;ethane?
The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;ethane is CC.CC.Cc1ccc(-n2c(C(=O)NCC(F)(F)F)nnc2-c2cc(C(C)C)c(O)cc2O)cc1.
What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;ethane?
The InChIKey is XZIVXCAKQIJKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3.2C2H6/c1-11(2)14-8-15(17(30)9-16(14)29)18-26-27-19(20(31)25-10-21(22,23)24)28(18)13-6-4-12(3)5-7-13;2*1-2/h4-9,11,29-30H,10H2,1-3H3,(H,25,31);2*1-2H3.
What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;ethane?
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;ethane has a molecular weight of 494.56 g/mol, XLogP of 6.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;ethane is sourced from PubChem (CID 176552418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).