3-(2-butoxy-4-fluoro-3-phenylphenyl)-1H-1,2,4-triazole-5-carboxamide

C19H19FN4O2 — CID 174514937

IUPAC3-(2-butoxy-4-fluoro-3-phenylphenyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCCCCOc1c(-c2n[nH]c(C(N)=O)n2)ccc(F)c1-c1ccccc1
InChIInChI=1S/C19H19FN4O2/c1-2-3-11-26-16-13(18-22-19(17(21)25)24-23-18)9-10-14(20)15(16)12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3,(H2,21,25)(H,22,23,24)
InChIKeyCQSDXCCYJCLKGK-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.56
Rot. Bonds7

About 3-(2-butoxy-4-fluoro-3-phenylphenyl)-1H-1,2,4-triazole-5-carboxamide

3-(2-butoxy-4-fluoro-3-phenylphenyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 174514937) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is 3-(2-butoxy-4-fluoro-3-phenylphenyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-butoxy-4-fluoro-3-phenylphenyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID174514937
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC Name3-(2-butoxy-4-fluoro-3-phenylphenyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCCCCOc1c(-c2n[nH]c(C(N)=O)n2)ccc(F)c1-c1ccccc1
InChIInChI=1S/C19H19FN4O2/c1-2-3-11-26-16-13(18-22-19(17(21)25)24-23-18)9-10-14(20)15(16)12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3,(H2,21,25)(H,22,23,24)
InChIKeyCQSDXCCYJCLKGK-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-(2-butoxy-4-fluoro-3-phenylphenyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-(2-butoxy-4-fluoro-3-phenylphenyl)-1H-1,2,4-triazole-5-carboxamide (CID 174514937) is 3-(2-butoxy-4-fluoro-3-phenylphenyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-(2-butoxy-4-fluoro-3-phenylphenyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-(2-butoxy-4-fluoro-3-phenylphenyl)-1H-1,2,4-triazole-5-carboxamide is CCCCOc1c(-c2n[nH]c(C(N)=O)n2)ccc(F)c1-c1ccccc1.
What is the InChIKey of 3-(2-butoxy-4-fluoro-3-phenylphenyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is CQSDXCCYJCLKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-2-3-11-26-16-13(18-22-19(17(21)25)24-23-18)9-10-14(20)15(16)12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3,(H2,21,25)(H,22,23,24).
What are the key properties of 3-(2-butoxy-4-fluoro-3-phenylphenyl)-1H-1,2,4-triazole-5-carboxamide?
3-(2-butoxy-4-fluoro-3-phenylphenyl)-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-(2-butoxy-4-fluoro-3-phenylphenyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 174514937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).