3-(1-methylpyrazol-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)benzamide

C20H15F3N6O — CID 118392801

IUPAC3-(1-methylpyrazol-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3nncn3-c3ccccc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C20H15F3N6O/c1-28-10-9-17(27-28)15-11-13(7-8-16(15)20(21,22)23)18(30)25-19-26-24-12-29(19)14-5-3-2-4-6-14/h2-12H,1H3,(H,25,26,30)
InChIKeyHEYJBMXCGYZRDK-UHFFFAOYSA-N
MW412.38 g/mol
LogP3.94
Rot. Bonds4

About 3-(1-methylpyrazol-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)benzamide

3-(1-methylpyrazol-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118392801) has the molecular formula C20H15F3N6O and a molecular weight of 412.38 g/mol. Its IUPAC name is 3-(1-methylpyrazol-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(1-methylpyrazol-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118392801
Molecular FormulaC20H15F3N6O
Molecular Weight412.38 g/mol
Exact Mass412.13
IUPAC Name3-(1-methylpyrazol-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3nncn3-c3ccccc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C20H15F3N6O/c1-28-10-9-17(27-28)15-11-13(7-8-16(15)20(21,22)23)18(30)25-19-26-24-12-29(19)14-5-3-2-4-6-14/h2-12H,1H3,(H,25,26,30)
InChIKeyHEYJBMXCGYZRDK-UHFFFAOYSA-N
XLogP3.94
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-(1-methylpyrazol-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118392801) is 3-(1-methylpyrazol-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(1-methylpyrazol-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(1-methylpyrazol-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3nncn3-c3ccccc3)ccc2C(F)(F)F)n1.
What is the InChIKey of 3-(1-methylpyrazol-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is HEYJBMXCGYZRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O/c1-28-10-9-17(27-28)15-11-13(7-8-16(15)20(21,22)23)18(30)25-19-26-24-12-29(19)14-5-3-2-4-6-14/h2-12H,1H3,(H,25,26,30).
What are the key properties of 3-(1-methylpyrazol-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)benzamide?
3-(1-methylpyrazol-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 412.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118392801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).