4-[5-ethyl-4-(4-methylphenyl)-1,2,4-triazolidin-3-yl]-6-propan-2-ylbenzene-1,3-diol

C20H27N3O2 — CID 144926440

IUPAC4-[5-ethyl-4-(4-methylphenyl)-1,2,4-triazolidin-3-yl]-6-propan-2-ylbenzene-1,3-diol
SMILESCCC1NNC(c2cc(C(C)C)c(O)cc2O)N1c1ccc(C)cc1
InChIInChI=1S/C20H27N3O2/c1-5-19-21-22-20(23(19)14-8-6-13(4)7-9-14)16-10-15(12(2)3)17(24)11-18(16)25/h6-12,19-22,24-25H,5H2,1-4H3
InChIKeyNOAWYPWGGQQXOK-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.88
Rot. Bonds4

About 4-[5-ethyl-4-(4-methylphenyl)-1,2,4-triazolidin-3-yl]-6-propan-2-ylbenzene-1,3-diol

4-[5-ethyl-4-(4-methylphenyl)-1,2,4-triazolidin-3-yl]-6-propan-2-ylbenzene-1,3-diol (PubChem CID 144926440) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 4-[5-ethyl-4-(4-methylphenyl)-1,2,4-triazolidin-3-yl]-6-propan-2-ylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[5-ethyl-4-(4-methylphenyl)-1,2,4-triazolidin-3-yl]-6-propan-2-ylbenzene-1,3-diol
PubChem CID144926440
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name4-[5-ethyl-4-(4-methylphenyl)-1,2,4-triazolidin-3-yl]-6-propan-2-ylbenzene-1,3-diol
SMILESCCC1NNC(c2cc(C(C)C)c(O)cc2O)N1c1ccc(C)cc1
InChIInChI=1S/C20H27N3O2/c1-5-19-21-22-20(23(19)14-8-6-13(4)7-9-14)16-10-15(12(2)3)17(24)11-18(16)25/h6-12,19-22,24-25H,5H2,1-4H3
InChIKeyNOAWYPWGGQQXOK-UHFFFAOYSA-N
XLogP3.88
TPSA67.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dihydroxyphenyl)-N-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 46214032
3-(2,4-dihydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 46214033
CID 91802936
CID 91802936
4-(2,3-Difluorophenyl)-5-(2,4-dihydroxyphenyl)-1,2,4-triazolidin-3-one
CID 123787663
N-amino-N'-[3-fluoro-4-(imidazolidin-1-ylmethyl)phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide
CID 137068849
4-[Amino-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-6-propan-2-ylbenzene-1,3-diol
CID 143939802
2-[2-[Amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]hydrazinyl]acetaldehyde
CID 143939820
4-[Amino-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]methyl]-6-propan-2-ylbenzene-1,3-diol
CID 143939824
4-[Amino-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]methyl]-6-propan-2-ylbenzene-1,3-diol
CID 143939855
4-[4-(aminomethyl)-3-fluorophenyl]-3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 177792186
3-(2,4-dihydroxyphenyl)-N-phenylpyrrolidine-1-carboxamide
CID 46214031
4-(2,4-dihydroxyphenyl)-N-(4-methylphenyl)piperidine-1-carboxamide
CID 46214375

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethyl-4-(4-methylphenyl)-1,2,4-triazolidin-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The IUPAC name of 4-[5-ethyl-4-(4-methylphenyl)-1,2,4-triazolidin-3-yl]-6-propan-2-ylbenzene-1,3-diol (CID 144926440) is 4-[5-ethyl-4-(4-methylphenyl)-1,2,4-triazolidin-3-yl]-6-propan-2-ylbenzene-1,3-diol.
What is the SMILES notation for 4-[5-ethyl-4-(4-methylphenyl)-1,2,4-triazolidin-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The canonical SMILES for 4-[5-ethyl-4-(4-methylphenyl)-1,2,4-triazolidin-3-yl]-6-propan-2-ylbenzene-1,3-diol is CCC1NNC(c2cc(C(C)C)c(O)cc2O)N1c1ccc(C)cc1.
What is the InChIKey of 4-[5-ethyl-4-(4-methylphenyl)-1,2,4-triazolidin-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The InChIKey is NOAWYPWGGQQXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-5-19-21-22-20(23(19)14-8-6-13(4)7-9-14)16-10-15(12(2)3)17(24)11-18(16)25/h6-12,19-22,24-25H,5H2,1-4H3.
What are the key properties of 4-[5-ethyl-4-(4-methylphenyl)-1,2,4-triazolidin-3-yl]-6-propan-2-ylbenzene-1,3-diol?
4-[5-ethyl-4-(4-methylphenyl)-1,2,4-triazolidin-3-yl]-6-propan-2-ylbenzene-1,3-diol has a molecular weight of 341.46 g/mol, XLogP of 3.88, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethyl-4-(4-methylphenyl)-1,2,4-triazolidin-3-yl]-6-propan-2-ylbenzene-1,3-diol is sourced from PubChem (CID 144926440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).