3-[[(2-benzoyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)amino]methyl]benzonitrile

C22H16N6O — CID 67450258

IUPAC3-[[(2-benzoyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccccc2)c1
InChIInChI=1S/C22H16N6O/c23-13-16-6-4-7-17(12-16)14-25-22-26-20(19-10-5-11-24-15-19)27-28(22)21(29)18-8-2-1-3-9-18/h1-12,15H,14H2,(H,25,26,27)
InChIKeySOELWZCECZOIPO-UHFFFAOYSA-N
MW380.41 g/mol
LogP3.51
Rot. Bonds5

About 3-[[(2-benzoyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)amino]methyl]benzonitrile

3-[[(2-benzoyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)amino]methyl]benzonitrile (PubChem CID 67450258) has the molecular formula C22H16N6O and a molecular weight of 380.41 g/mol. Its IUPAC name is 3-[[(2-benzoyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2-benzoyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)amino]methyl]benzonitrile
PubChem CID67450258
Molecular FormulaC22H16N6O
Molecular Weight380.41 g/mol
Exact Mass380.14
IUPAC Name3-[[(2-benzoyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccccc2)c1
InChIInChI=1S/C22H16N6O/c23-13-16-6-4-7-17(12-16)14-25-22-26-20(19-10-5-11-24-15-19)27-28(22)21(29)18-8-2-1-3-9-18/h1-12,15H,14H2,(H,25,26,27)
InChIKeySOELWZCECZOIPO-UHFFFAOYSA-N
XLogP3.51
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3922831
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone
CID 3296582
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 3896976
phenyl-[3-pyridin-3-yl-5-(pyridin-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 67450762
[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3432212
[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
CID 2972353
[3-(furan-2-yl)-5-(pyridin-3-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone
CID 53491871
[5-(benzylamino)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
CID 71253521
(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
CID 2979853
[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3547667
[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
CID 133081408
5-[(4-fluorophenyl)methylamino]-N-phenyl-3-pyridin-3-yl-1,2,4-triazole-1-carboxamide
CID 142770533

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-benzoyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[(2-benzoyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)amino]methyl]benzonitrile (CID 67450258) is 3-[[(2-benzoyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2-benzoyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(2-benzoyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)amino]methyl]benzonitrile is N#Cc1cccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccccc2)c1.
What is the InChIKey of 3-[[(2-benzoyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)amino]methyl]benzonitrile?
The InChIKey is SOELWZCECZOIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O/c23-13-16-6-4-7-17(12-16)14-25-22-26-20(19-10-5-11-24-15-19)27-28(22)21(29)18-8-2-1-3-9-18/h1-12,15H,14H2,(H,25,26,27).
What are the key properties of 3-[[(2-benzoyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)amino]methyl]benzonitrile?
3-[[(2-benzoyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)amino]methyl]benzonitrile has a molecular weight of 380.41 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-benzoyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 67450258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).