[4-[3-[3-[5-[4-(2-ethylhexanoyloxy)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl] 2-ethylhexanoate

C38H44N6O4 — CID 118529765

IUPAC[4-[3-[3-[5-[4-(2-ethylhexanoyloxy)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1ccc(-c2nc(-c3cccc(-c4n[nH]c(-c5ccc(OC(=O)C(CC)CCCC)cc5)n4)c3)n[nH]2)cc1
InChIInChI=1S/C38H44N6O4/c1-5-9-12-25(7-3)37(45)47-31-20-16-27(17-21-31)33-39-35(43-41-33)29-14-11-15-30(24-29)36-40-34(42-44-36)28-18-22-32(23-19-28)48-38(46)26(8-4)13-10-6-2/h11,14-26H,5-10,12-13H2,1-4H3,(H,39,41,43)(H,40,42,44)
InChIKeyMIODRUHOLFDKJU-UHFFFAOYSA-N
MW648.81 g/mol
LogP8.83
Rot. Bonds16

About [4-[3-[3-[5-[4-(2-ethylhexanoyloxy)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl] 2-ethylhexanoate

[4-[3-[3-[5-[4-(2-ethylhexanoyloxy)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl] 2-ethylhexanoate (PubChem CID 118529765) has the molecular formula C38H44N6O4 and a molecular weight of 648.81 g/mol. Its IUPAC name is [4-[3-[3-[5-[4-(2-ethylhexanoyloxy)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl] 2-ethylhexanoate.

Molecular Properties

Compound Name[4-[3-[3-[5-[4-(2-ethylhexanoyloxy)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl] 2-ethylhexanoate
PubChem CID118529765
Molecular FormulaC38H44N6O4
Molecular Weight648.81 g/mol
Exact Mass648.34
IUPAC Name[4-[3-[3-[5-[4-(2-ethylhexanoyloxy)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1ccc(-c2nc(-c3cccc(-c4n[nH]c(-c5ccc(OC(=O)C(CC)CCCC)cc5)n4)c3)n[nH]2)cc1
InChIInChI=1S/C38H44N6O4/c1-5-9-12-25(7-3)37(45)47-31-20-16-27(17-21-31)33-39-35(43-41-33)29-14-11-15-30(24-29)36-40-34(42-44-36)28-18-22-32(23-19-28)48-38(46)26(8-4)13-10-6-2/h11,14-26H,5-10,12-13H2,1-4H3,(H,39,41,43)(H,40,42,44)
InChIKeyMIODRUHOLFDKJU-UHFFFAOYSA-N
XLogP8.83
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[3-[3-[5-[4-(2-ethylhexanoyloxy)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl] 2-ethylhexanoate with MolForge

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Related Compounds

5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
CID 118529706
[4-(3-formylphenyl)phenyl] 2-ethylhexanoate
CID 135345558
5-(4-methoxyphenyl)-3-[3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
CID 118529375
phenyl 2-ethylhexanoate
CID 11106897
(4-phenylphenyl) 2-hexyldecanoate
CID 135345498
(4-cyanophenyl) 2-ethylhexanoate
CID 11086042
phenyl 2-ethyloctanoate
CID 54211656
(4-hydroxyphenyl) 2-ethyltetradecanoate
CID 57022734
(4-nitrophenyl) 2-ethylhexanoate
CID 86186278
[4-[4-[4-(2-bromohexanoyloxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexanoyloxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 2-ethylhexanoate
CID 143551622
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
4-[3-[3-[5-[4-(diethylamino)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]-N,N-diethylaniline
CID 118529717

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-[5-[4-(2-ethylhexanoyloxy)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl] 2-ethylhexanoate?
The IUPAC name of [4-[3-[3-[5-[4-(2-ethylhexanoyloxy)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl] 2-ethylhexanoate (CID 118529765) is [4-[3-[3-[5-[4-(2-ethylhexanoyloxy)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl] 2-ethylhexanoate.
What is the SMILES notation for [4-[3-[3-[5-[4-(2-ethylhexanoyloxy)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl] 2-ethylhexanoate?
The canonical SMILES for [4-[3-[3-[5-[4-(2-ethylhexanoyloxy)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl] 2-ethylhexanoate is CCCCC(CC)C(=O)Oc1ccc(-c2nc(-c3cccc(-c4n[nH]c(-c5ccc(OC(=O)C(CC)CCCC)cc5)n4)c3)n[nH]2)cc1.
What is the InChIKey of [4-[3-[3-[5-[4-(2-ethylhexanoyloxy)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl] 2-ethylhexanoate?
The InChIKey is MIODRUHOLFDKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O4/c1-5-9-12-25(7-3)37(45)47-31-20-16-27(17-21-31)33-39-35(43-41-33)29-14-11-15-30(24-29)36-40-34(42-44-36)28-18-22-32(23-19-28)48-38(46)26(8-4)13-10-6-2/h11,14-26H,5-10,12-13H2,1-4H3,(H,39,41,43)(H,40,42,44).
What are the key properties of [4-[3-[3-[5-[4-(2-ethylhexanoyloxy)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl] 2-ethylhexanoate?
[4-[3-[3-[5-[4-(2-ethylhexanoyloxy)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl] 2-ethylhexanoate has a molecular weight of 648.81 g/mol, XLogP of 8.83, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[3-[5-[4-(2-ethylhexanoyloxy)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl] 2-ethylhexanoate is sourced from PubChem (CID 118529765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).