(4-ethylphenyl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate

C31H34FN5O5 — CID 136625947

IUPAC(4-ethylphenyl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate
SMILESCCc1ccc(OC(=O)N2CCN(Cc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3F)CC2)cc1
InChIInChI=1S/C31H34FN5O5/c1-4-20-5-9-23(10-6-20)42-31(41)36-13-11-35(12-14-36)18-21-7-8-22(15-26(21)32)37-29(33-34-30(37)40)25-16-24(19(2)3)27(38)17-28(25)39/h5-10,15-17,19,38-39H,4,11-14,18H2,1-3H3,(H,34,40)
InChIKeyMHGVHENKELWGEU-UHFFFAOYSA-N
MW575.64 g/mol
LogP4.78
Rot. Bonds7

About (4-ethylphenyl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate

(4-ethylphenyl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate (PubChem CID 136625947) has the molecular formula C31H34FN5O5 and a molecular weight of 575.64 g/mol. Its IUPAC name is (4-ethylphenyl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-ethylphenyl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate
PubChem CID136625947
Molecular FormulaC31H34FN5O5
Molecular Weight575.64 g/mol
Exact Mass575.25
IUPAC Name(4-ethylphenyl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate
SMILESCCc1ccc(OC(=O)N2CCN(Cc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3F)CC2)cc1
InChIInChI=1S/C31H34FN5O5/c1-4-20-5-9-23(10-6-20)42-31(41)36-13-11-35(12-14-36)18-21-7-8-22(15-26(21)32)37-29(33-34-30(37)40)25-16-24(19(2)3)27(38)17-28(25)39/h5-10,15-17,19,38-39H,4,11-14,18H2,1-3H3,(H,34,40)
InChIKeyMHGVHENKELWGEU-UHFFFAOYSA-N
XLogP4.78
TPSA123.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.64
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4-ethylphenyl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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-dimethoxy-5-[(E)-2-phenylethenyl]phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 59317115
3-[2,4-dimethoxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 59317125
3-[2,4-dimethoxy-5-(2-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 72254622
3-[2,4-dimethoxy-5-(1-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 89097151
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-[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
[4-[4-(2,3-difluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-ethyl-5-hydroxyphenyl] N,N-dimethylcarbamate
CID 136034443
4-(4-(3-fluoro-4-(piperazin-1-ylmethyl)phenyl)-5-hydroxy-4H-1,2,4-triazol-3-yl)-6-isopropylbenzene-1,3-diol
CID 136377212
N-ethyl-2-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide
CID 136397404

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (4-ethylphenyl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate (CID 136625947) is (4-ethylphenyl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (4-ethylphenyl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (4-ethylphenyl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate is CCc1ccc(OC(=O)N2CCN(Cc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3F)CC2)cc1.
What is the InChIKey of (4-ethylphenyl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate?
The InChIKey is MHGVHENKELWGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O5/c1-4-20-5-9-23(10-6-20)42-31(41)36-13-11-35(12-14-36)18-21-7-8-22(15-26(21)32)37-29(33-34-30(37)40)25-16-24(19(2)3)27(38)17-28(25)39/h5-10,15-17,19,38-39H,4,11-14,18H2,1-3H3,(H,34,40).
What are the key properties of (4-ethylphenyl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate?
(4-ethylphenyl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate has a molecular weight of 575.64 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 136625947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).