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

C17H15FN4O2 — CID 11232625

IUPAC3-[3-(2-ethoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCOc1ccccc1-c1cc(-c2n[nH]c(C(N)=O)n2)ccc1F
InChIInChI=1S/C17H15FN4O2/c1-2-24-14-6-4-3-5-11(14)12-9-10(7-8-13(12)18)16-20-17(15(19)23)22-21-16/h3-9H,2H2,1H3,(H2,19,23)(H,20,21,22)
InChIKeyZQCOOVKGVIXMPO-UHFFFAOYSA-N
MW326.33 g/mol
LogP2.78
Rot. Bonds5

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

3-[3-(2-ethoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 11232625) has the molecular formula C17H15FN4O2 and a molecular weight of 326.33 g/mol. Its IUPAC name is 3-[3-(2-ethoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-(2-ethoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID11232625
Molecular FormulaC17H15FN4O2
Molecular Weight326.33 g/mol
Exact Mass326.12
IUPAC Name3-[3-(2-ethoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCOc1ccccc1-c1cc(-c2n[nH]c(C(N)=O)n2)ccc1F
InChIInChI=1S/C17H15FN4O2/c1-2-24-14-6-4-3-5-11(14)12-9-10(7-8-13(12)18)16-20-17(15(19)23)22-21-16/h3-9H,2H2,1H3,(H2,19,23)(H,20,21,22)
InChIKeyZQCOOVKGVIXMPO-UHFFFAOYSA-N
XLogP2.78
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-ethoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-[3-(2-ethoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide (CID 11232625) is 3-[3-(2-ethoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-[3-(2-ethoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-[3-(2-ethoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide is CCOc1ccccc1-c1cc(-c2n[nH]c(C(N)=O)n2)ccc1F.
What is the InChIKey of 3-[3-(2-ethoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is ZQCOOVKGVIXMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2/c1-2-24-14-6-4-3-5-11(14)12-9-10(7-8-13(12)18)16-20-17(15(19)23)22-21-16/h3-9H,2H2,1H3,(H2,19,23)(H,20,21,22).
What are the key properties of 3-[3-(2-ethoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide?
3-[3-(2-ethoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 326.33 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-ethoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 11232625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).