N-[1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide

C20H18N6O — CID 50967869

IUPACN-[1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCC(NC(=O)c1ccc(-n2cnnc2)cc1)c1ccccc1-n1cccn1
InChIInChI=1S/C20H18N6O/c1-15(18-5-2-3-6-19(18)26-12-4-11-23-26)24-20(27)16-7-9-17(10-8-16)25-13-21-22-14-25/h2-15H,1H3,(H,24,27)
InChIKeyGIIJSBJEAUPJDR-UHFFFAOYSA-N
MW358.41 g/mol
LogP2.94
Rot. Bonds5

About N-[1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide

N-[1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 50967869) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is N-[1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID50967869
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC NameN-[1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCC(NC(=O)c1ccc(-n2cnnc2)cc1)c1ccccc1-n1cccn1
InChIInChI=1S/C20H18N6O/c1-15(18-5-2-3-6-19(18)26-12-4-11-23-26)24-20(27)16-7-9-17(10-8-16)25-13-21-22-14-25/h2-15H,1H3,(H,24,27)
InChIKeyGIIJSBJEAUPJDR-UHFFFAOYSA-N
XLogP2.94
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-[1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide (CID 50967869) is N-[1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-[1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-[1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide is CC(NC(=O)c1ccc(-n2cnnc2)cc1)c1ccccc1-n1cccn1.
What is the InChIKey of N-[1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is GIIJSBJEAUPJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O/c1-15(18-5-2-3-6-19(18)26-12-4-11-23-26)24-20(27)16-7-9-17(10-8-16)25-13-21-22-14-25/h2-15H,1H3,(H,24,27).
What are the key properties of N-[1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
N-[1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 358.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 50967869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).