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

C20H18N6O — CID 95130577

IUPACN-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESC[C@H](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)/t15-/m0/s1
InChIKeyGIIJSBJEAUPJDR-HNNXBMFYSA-N
MW358.41 g/mol
LogP2.94
Rot. Bonds5

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

N-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 95130577) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is N-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID95130577
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC NameN-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESC[C@H](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)/t15-/m0/s1
InChIKeyGIIJSBJEAUPJDR-HNNXBMFYSA-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-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide (CID 95130577) is N-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide is C[C@H](NC(=O)c1ccc(-n2cnnc2)cc1)c1ccccc1-n1cccn1.
What is the InChIKey of N-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is GIIJSBJEAUPJDR-HNNXBMFYSA-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)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
N-[(1S)-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-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 95130577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).