5-cyano-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide

C19H14F3N5O3 — CID 156574666

IUPAC5-cyano-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
SMILESCOc1ccccc1-c1n[nH]c(CNC(=O)c2cc(C#N)ccc2OC(F)(F)F)n1
InChIInChI=1S/C19H14F3N5O3/c1-29-14-5-3-2-4-12(14)17-25-16(26-27-17)10-24-18(28)13-8-11(9-23)6-7-15(13)30-19(20,21)22/h2-8H,10H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyQICRVKMQDAJPIR-UHFFFAOYSA-N
MW417.35 g/mol
LogP3.18
Rot. Bonds6

About 5-cyano-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide

5-cyano-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide (PubChem CID 156574666) has the molecular formula C19H14F3N5O3 and a molecular weight of 417.35 g/mol. Its IUPAC name is 5-cyano-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name5-cyano-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
PubChem CID156574666
Molecular FormulaC19H14F3N5O3
Molecular Weight417.35 g/mol
Exact Mass417.10
IUPAC Name5-cyano-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
SMILESCOc1ccccc1-c1n[nH]c(CNC(=O)c2cc(C#N)ccc2OC(F)(F)F)n1
InChIInChI=1S/C19H14F3N5O3/c1-29-14-5-3-2-4-12(14)17-25-16(26-27-17)10-24-18(28)13-8-11(9-23)6-7-15(13)30-19(20,21)22/h2-8H,10H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyQICRVKMQDAJPIR-UHFFFAOYSA-N
XLogP3.18
TPSA112.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of 5-cyano-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide (CID 156574666) is 5-cyano-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for 5-cyano-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for 5-cyano-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide is COc1ccccc1-c1n[nH]c(CNC(=O)c2cc(C#N)ccc2OC(F)(F)F)n1.
What is the InChIKey of 5-cyano-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
The InChIKey is QICRVKMQDAJPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O3/c1-29-14-5-3-2-4-12(14)17-25-16(26-27-17)10-24-18(28)13-8-11(9-23)6-7-15(13)30-19(20,21)22/h2-8H,10H2,1H3,(H,24,28)(H,25,26,27).
What are the key properties of 5-cyano-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
5-cyano-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide has a molecular weight of 417.35 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 156574666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).