[2-ethyl-5-hydroxy-4-[4-(1-methylbenzimidazol-4-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] propanoate

C21H21N5O4 — CID 136625557

IUPAC[2-ethyl-5-hydroxy-4-[4-(1-methylbenzimidazol-4-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] propanoate
SMILESCCC(=O)Oc1cc(O)c(-c2n[nH]c(=O)n2-c2cccc3c2ncn3C)cc1CC
InChIInChI=1S/C21H21N5O4/c1-4-12-9-13(16(27)10-17(12)30-18(28)5-2)20-23-24-21(29)26(20)15-8-6-7-14-19(15)22-11-25(14)3/h6-11,27H,4-5H2,1-3H3,(H,24,29)
InChIKeyZVRKZKDVGJSTDI-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.70
Rot. Bonds5

About [2-ethyl-5-hydroxy-4-[4-(1-methylbenzimidazol-4-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] propanoate

[2-ethyl-5-hydroxy-4-[4-(1-methylbenzimidazol-4-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] propanoate (PubChem CID 136625557) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is [2-ethyl-5-hydroxy-4-[4-(1-methylbenzimidazol-4-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] propanoate.

Molecular Properties

Compound Name[2-ethyl-5-hydroxy-4-[4-(1-methylbenzimidazol-4-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] propanoate
PubChem CID136625557
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name[2-ethyl-5-hydroxy-4-[4-(1-methylbenzimidazol-4-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] propanoate
SMILESCCC(=O)Oc1cc(O)c(-c2n[nH]c(=O)n2-c2cccc3c2ncn3C)cc1CC
InChIInChI=1S/C21H21N5O4/c1-4-12-9-13(16(27)10-17(12)30-18(28)5-2)20-23-24-21(29)26(20)15-8-6-7-14-19(15)22-11-25(14)3/h6-11,27H,4-5H2,1-3H3,(H,24,29)
InChIKeyZVRKZKDVGJSTDI-UHFFFAOYSA-N
XLogP2.70
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-ethyl-5-hydroxy-4-[4-(1-methylbenzimidazol-4-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] propanoate?
The IUPAC name of [2-ethyl-5-hydroxy-4-[4-(1-methylbenzimidazol-4-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] propanoate (CID 136625557) is [2-ethyl-5-hydroxy-4-[4-(1-methylbenzimidazol-4-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] propanoate.
What is the SMILES notation for [2-ethyl-5-hydroxy-4-[4-(1-methylbenzimidazol-4-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] propanoate?
The canonical SMILES for [2-ethyl-5-hydroxy-4-[4-(1-methylbenzimidazol-4-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] propanoate is CCC(=O)Oc1cc(O)c(-c2n[nH]c(=O)n2-c2cccc3c2ncn3C)cc1CC.
What is the InChIKey of [2-ethyl-5-hydroxy-4-[4-(1-methylbenzimidazol-4-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] propanoate?
The InChIKey is ZVRKZKDVGJSTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-4-12-9-13(16(27)10-17(12)30-18(28)5-2)20-23-24-21(29)26(20)15-8-6-7-14-19(15)22-11-25(14)3/h6-11,27H,4-5H2,1-3H3,(H,24,29).
What are the key properties of [2-ethyl-5-hydroxy-4-[4-(1-methylbenzimidazol-4-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] propanoate?
[2-ethyl-5-hydroxy-4-[4-(1-methylbenzimidazol-4-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] propanoate has a molecular weight of 407.43 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-5-hydroxy-4-[4-(1-methylbenzimidazol-4-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl] propanoate is sourced from PubChem (CID 136625557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).