3-[3-(2-butoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide

C19H19FN4O2 — CID 59852668

IUPAC3-[3-(2-butoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCCCOc1ccccc1-c1cc(-c2n[nH]c(C(N)=O)n2)ccc1F
InChIInChI=1S/C19H19FN4O2/c1-2-3-10-26-16-7-5-4-6-13(16)14-11-12(8-9-15(14)20)18-22-19(17(21)25)24-23-18/h4-9,11H,2-3,10H2,1H3,(H2,21,25)(H,22,23,24)
InChIKeyURYWAECBGUPUSG-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.56
Rot. Bonds7

About 3-[3-(2-butoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide

3-[3-(2-butoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 59852668) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is 3-[3-(2-butoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-(2-butoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID59852668
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC Name3-[3-(2-butoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCCCOc1ccccc1-c1cc(-c2n[nH]c(C(N)=O)n2)ccc1F
InChIInChI=1S/C19H19FN4O2/c1-2-3-10-26-16-7-5-4-6-13(16)14-11-12(8-9-15(14)20)18-22-19(17(21)25)24-23-18/h4-9,11H,2-3,10H2,1H3,(H2,21,25)(H,22,23,24)
InChIKeyURYWAECBGUPUSG-UHFFFAOYSA-N
XLogP3.56
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[3-(2-butoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-[3-(2-butoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide (CID 59852668) is 3-[3-(2-butoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-[3-(2-butoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-[3-(2-butoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide is CCCCOc1ccccc1-c1cc(-c2n[nH]c(C(N)=O)n2)ccc1F.
What is the InChIKey of 3-[3-(2-butoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is URYWAECBGUPUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-2-3-10-26-16-7-5-4-6-13(16)14-11-12(8-9-15(14)20)18-22-19(17(21)25)24-23-18/h4-9,11H,2-3,10H2,1H3,(H2,21,25)(H,22,23,24).
What are the key properties of 3-[3-(2-butoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide?
3-[3-(2-butoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 354.39 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-butoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 59852668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).