N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide

C25H20N6O — CID 55991421

IUPACN-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide
SMILESO=C(Nc1ccccc1-c1nc(-c2ccccc2)n[nH]1)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C25H20N6O/c32-25(20-13-11-18(12-14-20)17-31-16-6-15-26-31)27-22-10-5-4-9-21(22)24-28-23(29-30-24)19-7-2-1-3-8-19/h1-16H,17H2,(H,27,32)(H,28,29,30)
InChIKeySULKZMOCQXIOOA-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.64
Rot. Bonds6

About N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide

N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide (PubChem CID 55991421) has the molecular formula C25H20N6O and a molecular weight of 420.48 g/mol. Its IUPAC name is N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide
PubChem CID55991421
Molecular FormulaC25H20N6O
Molecular Weight420.48 g/mol
Exact Mass420.17
IUPAC NameN-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide
SMILESO=C(Nc1ccccc1-c1nc(-c2ccccc2)n[nH]1)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C25H20N6O/c32-25(20-13-11-18(12-14-20)17-31-16-6-15-26-31)27-22-10-5-4-9-21(22)24-28-23(29-30-24)19-7-2-1-3-8-19/h1-16H,17H2,(H,27,32)(H,28,29,30)
InChIKeySULKZMOCQXIOOA-UHFFFAOYSA-N
XLogP4.64
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide?
The IUPAC name of N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide (CID 55991421) is N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide is O=C(Nc1ccccc1-c1nc(-c2ccccc2)n[nH]1)c1ccc(Cn2cccn2)cc1.
What is the InChIKey of N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide?
The InChIKey is SULKZMOCQXIOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O/c32-25(20-13-11-18(12-14-20)17-31-16-6-15-26-31)27-22-10-5-4-9-21(22)24-28-23(29-30-24)19-7-2-1-3-8-19/h1-16H,17H2,(H,27,32)(H,28,29,30).
What are the key properties of N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide?
N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide has a molecular weight of 420.48 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 55991421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).