ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate

C34H42N4O3 — CID 166625795

IUPACethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate
SMILESCCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(-c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C34H42N4O3/c1-5-9-11-32-35-33(28-18-22-31(23-19-28)41-25-10-24-37(6-2)7-3)36-38(32)30-20-16-27(17-21-30)26-12-14-29(15-13-26)34(39)40-8-4/h12-23H,5-11,24-25H2,1-4H3
InChIKeyUBKLWDWKJSJUBZ-UHFFFAOYSA-N
MW554.74 g/mol
LogP7.23
Rot. Bonds15

About ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate

ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate (PubChem CID 166625795) has the molecular formula C34H42N4O3 and a molecular weight of 554.74 g/mol. Its IUPAC name is ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate
PubChem CID166625795
Molecular FormulaC34H42N4O3
Molecular Weight554.74 g/mol
Exact Mass554.33
IUPAC Nameethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate
SMILESCCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(-c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C34H42N4O3/c1-5-9-11-32-35-33(28-18-22-31(23-19-28)41-25-10-24-37(6-2)7-3)36-38(32)30-20-16-27(17-21-30)26-12-14-29(15-13-26)34(39)40-8-4/h12-23H,5-11,24-25H2,1-4H3
InChIKeyUBKLWDWKJSJUBZ-UHFFFAOYSA-N
XLogP7.23
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.74
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate?
The IUPAC name of ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate (CID 166625795) is ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate?
The canonical SMILES for ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate is CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(-c2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate?
The InChIKey is UBKLWDWKJSJUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O3/c1-5-9-11-32-35-33(28-18-22-31(23-19-28)41-25-10-24-37(6-2)7-3)36-38(32)30-20-16-27(17-21-30)26-12-14-29(15-13-26)34(39)40-8-4/h12-23H,5-11,24-25H2,1-4H3.
What are the key properties of ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate?
ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate has a molecular weight of 554.74 g/mol, XLogP of 7.23, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate is sourced from PubChem (CID 166625795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).