3-[3-[2-[(2-fluoro-5-methylphenyl)methoxy]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide

C23H19FN4O2 — CID 143049139

IUPAC3-[3-[2-[(2-fluoro-5-methylphenyl)methoxy]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCc1ccc(F)c(COc2ccccc2-c2cccc(-c3n[nH]c(C(N)=O)n3)c2)c1
InChIInChI=1S/C23H19FN4O2/c1-14-9-10-19(24)17(11-14)13-30-20-8-3-2-7-18(20)15-5-4-6-16(12-15)22-26-23(21(25)29)28-27-22/h2-12H,13H2,1H3,(H2,25,29)(H,26,27,28)
InChIKeyZALAIDKPFKGABQ-UHFFFAOYSA-N
MW402.43 g/mol
LogP4.26
Rot. Bonds6

About 3-[3-[2-[(2-fluoro-5-methylphenyl)methoxy]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide

3-[3-[2-[(2-fluoro-5-methylphenyl)methoxy]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 143049139) has the molecular formula C23H19FN4O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is 3-[3-[2-[(2-fluoro-5-methylphenyl)methoxy]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-[2-[(2-fluoro-5-methylphenyl)methoxy]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID143049139
Molecular FormulaC23H19FN4O2
Molecular Weight402.43 g/mol
Exact Mass402.15
IUPAC Name3-[3-[2-[(2-fluoro-5-methylphenyl)methoxy]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCc1ccc(F)c(COc2ccccc2-c2cccc(-c3n[nH]c(C(N)=O)n3)c2)c1
InChIInChI=1S/C23H19FN4O2/c1-14-9-10-19(24)17(11-14)13-30-20-8-3-2-7-18(20)15-5-4-6-16(12-15)22-26-23(21(25)29)28-27-22/h2-12H,13H2,1H3,(H2,25,29)(H,26,27,28)
InChIKeyZALAIDKPFKGABQ-UHFFFAOYSA-N
XLogP4.26
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(2-fluoro-5-methylphenyl)methoxy]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-[3-[2-[(2-fluoro-5-methylphenyl)methoxy]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide (CID 143049139) is 3-[3-[2-[(2-fluoro-5-methylphenyl)methoxy]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-[3-[2-[(2-fluoro-5-methylphenyl)methoxy]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-[3-[2-[(2-fluoro-5-methylphenyl)methoxy]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide is Cc1ccc(F)c(COc2ccccc2-c2cccc(-c3n[nH]c(C(N)=O)n3)c2)c1.
What is the InChIKey of 3-[3-[2-[(2-fluoro-5-methylphenyl)methoxy]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is ZALAIDKPFKGABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2/c1-14-9-10-19(24)17(11-14)13-30-20-8-3-2-7-18(20)15-5-4-6-16(12-15)22-26-23(21(25)29)28-27-22/h2-12H,13H2,1H3,(H2,25,29)(H,26,27,28).
What are the key properties of 3-[3-[2-[(2-fluoro-5-methylphenyl)methoxy]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
3-[3-[2-[(2-fluoro-5-methylphenyl)methoxy]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 402.43 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(2-fluoro-5-methylphenyl)methoxy]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 143049139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).