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

C19H15F2N5O3 — CID 156574669

IUPAC5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESCOc1ccccc1-c1n[nH]c(CNC(=O)c2cc(C#N)ccc2OC(F)F)n1
InChIInChI=1S/C19H15F2N5O3/c1-28-14-5-3-2-4-12(14)17-24-16(25-26-17)10-23-18(27)13-8-11(9-22)6-7-15(13)29-19(20)21/h2-8,19H,10H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyNVLRLTDXXRWENM-UHFFFAOYSA-N
MW399.36 g/mol
LogP2.88
Rot. Bonds7

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

5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (PubChem CID 156574669) has the molecular formula C19H15F2N5O3 and a molecular weight of 399.36 g/mol. Its IUPAC name is 5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
PubChem CID156574669
Molecular FormulaC19H15F2N5O3
Molecular Weight399.36 g/mol
Exact Mass399.11
IUPAC Name5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESCOc1ccccc1-c1n[nH]c(CNC(=O)c2cc(C#N)ccc2OC(F)F)n1
InChIInChI=1S/C19H15F2N5O3/c1-28-14-5-3-2-4-12(14)17-24-16(25-26-17)10-23-18(27)13-8-11(9-22)6-7-15(13)29-19(20)21/h2-8,19H,10H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyNVLRLTDXXRWENM-UHFFFAOYSA-N
XLogP2.88
TPSA112.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The IUPAC name of 5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (CID 156574669) is 5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.
What is the SMILES notation for 5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The canonical SMILES for 5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is COc1ccccc1-c1n[nH]c(CNC(=O)c2cc(C#N)ccc2OC(F)F)n1.
What is the InChIKey of 5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The InChIKey is NVLRLTDXXRWENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N5O3/c1-28-14-5-3-2-4-12(14)17-24-16(25-26-17)10-23-18(27)13-8-11(9-22)6-7-15(13)29-19(20)21/h2-8,19H,10H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide has a molecular weight of 399.36 g/mol, XLogP of 2.88, 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-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is sourced from PubChem (CID 156574669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).