5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide

C20H17F2N5O3 — CID 166710376

IUPAC5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESCOc1cc(C)ccc1-c1n[nH]c(CNC(=O)c2cc(C#N)ccc2OC(F)F)n1
InChIInChI=1S/C20H17F2N5O3/c1-11-3-5-13(16(7-11)29-2)18-25-17(26-27-18)10-24-19(28)14-8-12(9-23)4-6-15(14)30-20(21)22/h3-8,20H,10H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyCPSWGEMNDMCWBB-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.19
Rot. Bonds7

About 5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide

5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (PubChem CID 166710376) has the molecular formula C20H17F2N5O3 and a molecular weight of 413.38 g/mol. Its IUPAC name is 5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
PubChem CID166710376
Molecular FormulaC20H17F2N5O3
Molecular Weight413.38 g/mol
Exact Mass413.13
IUPAC Name5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESCOc1cc(C)ccc1-c1n[nH]c(CNC(=O)c2cc(C#N)ccc2OC(F)F)n1
InChIInChI=1S/C20H17F2N5O3/c1-11-3-5-13(16(7-11)29-2)18-25-17(26-27-18)10-24-19(28)14-8-12(9-23)4-6-15(14)30-20(21)22/h3-8,20H,10H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyCPSWGEMNDMCWBB-UHFFFAOYSA-N
XLogP3.19
TPSA112.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(difluoromethoxy)-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 156574608
2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 163534666
N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxybenzohydrazide;2-hydroxybenzoic acid;methyl 2-hydroxybenzoate
CID 160535179
4-amino-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569643
3,5-difluoro-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 126468209
2-(2,4-dimethylphenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide
CID 56523972
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2,6-dimethylquinoline-4-carboxamide
CID 56524273
N'-[2-(4-cyanophenoxy)acetyl]-4-(difluoromethoxy)-3-methoxybenzohydrazide
CID 7978485
1-N,3-N-bis(5-cyano-2-fluorophenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157170
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 56524024
3-(difluoromethoxy)-4-methoxy-N-[(2-methylphenyl)methyl]benzamide
CID 46492035
ethyl 5-cyano-2-methoxybenzoate
CID 117275313

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The IUPAC name of 5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (CID 166710376) is 5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.
What is the SMILES notation for 5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The canonical SMILES for 5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is COc1cc(C)ccc1-c1n[nH]c(CNC(=O)c2cc(C#N)ccc2OC(F)F)n1.
What is the InChIKey of 5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The InChIKey is CPSWGEMNDMCWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O3/c1-11-3-5-13(16(7-11)29-2)18-25-17(26-27-18)10-24-19(28)14-8-12(9-23)4-6-15(14)30-20(21)22/h3-8,20H,10H2,1-2H3,(H,24,28)(H,25,26,27).
What are the key properties of 5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide has a molecular weight of 413.38 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is sourced from PubChem (CID 166710376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).