[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] tetradecanoate

C27H38F2N6O2 — CID 11352839

IUPAC[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C27H38F2N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-26(36)37-27(17-34-21-30-19-32-34,18-35-22-31-20-33-35)24-15-14-23(28)16-25(24)29/h14-16,19-22H,2-13,17-18H2,1H3
InChIKeyPHDSOXYSAITXSB-UHFFFAOYSA-N
MW516.64 g/mol
LogP5.99
Rot. Bonds18

About [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] tetradecanoate

[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] tetradecanoate (PubChem CID 11352839) has the molecular formula C27H38F2N6O2 and a molecular weight of 516.64 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] tetradecanoate.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] tetradecanoate
PubChem CID11352839
Molecular FormulaC27H38F2N6O2
Molecular Weight516.64 g/mol
Exact Mass516.30
IUPAC Name[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C27H38F2N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-26(36)37-27(17-34-21-30-19-32-34,18-35-22-31-20-33-35)24-15-14-23(28)16-25(24)29/h14-16,19-22H,2-13,17-18H2,1H3
InChIKeyPHDSOXYSAITXSB-UHFFFAOYSA-N
XLogP5.99
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] tetradecanoate?
The IUPAC name of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] tetradecanoate (CID 11352839) is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] tetradecanoate.
What is the SMILES notation for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] tetradecanoate?
The canonical SMILES for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] tetradecanoate?
The InChIKey is PHDSOXYSAITXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-26(36)37-27(17-34-21-30-19-32-34,18-35-22-31-20-33-35)24-15-14-23(28)16-25(24)29/h14-16,19-22H,2-13,17-18H2,1H3.
What are the key properties of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] tetradecanoate?
[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] tetradecanoate has a molecular weight of 516.64 g/mol, XLogP of 5.99, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] tetradecanoate is sourced from PubChem (CID 11352839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).