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

C22H16N6O — CID 67449784

IUPAC3-[amino-(2-benzoyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]benzonitrile
SMILESN#Cc1cccc(C(N)c2nc(-c3ccncc3)nn2C(=O)c2ccccc2)c1
InChIInChI=1S/C22H16N6O/c23-14-15-5-4-8-18(13-15)19(24)21-26-20(16-9-11-25-12-10-16)27-28(21)22(29)17-6-2-1-3-7-17/h1-13,19H,24H2
InChIKeyQEGPPHPFZVAINB-UHFFFAOYSA-N
MW380.41 g/mol
LogP2.95
Rot. Bonds4

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

3-[amino-(2-benzoyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]benzonitrile (PubChem CID 67449784) has the molecular formula C22H16N6O and a molecular weight of 380.41 g/mol. Its IUPAC name is 3-[amino-(2-benzoyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[amino-(2-benzoyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]benzonitrile
PubChem CID67449784
Molecular FormulaC22H16N6O
Molecular Weight380.41 g/mol
Exact Mass380.14
IUPAC Name3-[amino-(2-benzoyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]benzonitrile
SMILESN#Cc1cccc(C(N)c2nc(-c3ccncc3)nn2C(=O)c2ccccc2)c1
InChIInChI=1S/C22H16N6O/c23-14-15-5-4-8-18(13-15)19(24)21-26-20(16-9-11-25-12-10-16)27-28(21)22(29)17-6-2-1-3-7-17/h1-13,19H,24H2
InChIKeyQEGPPHPFZVAINB-UHFFFAOYSA-N
XLogP2.95
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methylbenzoyl)-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine
CID 970375
N-Benzyl-3-({[5-(Pyridin-4-Yl)-4h-1,2,4-Triazol-3-Yl]methyl}amino)benzamide
CID 11494718
1-(4-fluorobenzoyl)-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine
CID 972160
N-benzyl-4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
CID 156021553
1-(3-phenylpropanoyl)-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine
CID 971024
[5-amino-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl](phenyl)methanone
CID 3613559
3-{2-[(2-cyanophenyl)amino][1,2,4]triazolo[1,5-a]pyridin-6-yl}-N-ethylbenzamide
CID 53232420
N-{4-[2-(3-Methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}benzamide
CID 59759551
US9687479, 395 N-benzyl-1-[(2-chlorophenyl)carbonyl]-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-amine
CID 71544427
4-(6-(4-(4-(Dimethylamino)piperidine-1-carbonyl)phenyl)imidazo[1,2-b]pyridazin-3-yl)benzonitrile
CID 71766208
US9908886, Example 54
CID 89826982
4-(6-(4-(Piperazine-1-carbonyl)phenyl)imidazo[1,2-b]pyridazin-3-yl)benzonitrile
CID 89835558

Frequently Asked Questions

What is the IUPAC name of 3-[amino-(2-benzoyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]benzonitrile?
The IUPAC name of 3-[amino-(2-benzoyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]benzonitrile (CID 67449784) is 3-[amino-(2-benzoyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[amino-(2-benzoyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]benzonitrile?
The canonical SMILES for 3-[amino-(2-benzoyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]benzonitrile is N#Cc1cccc(C(N)c2nc(-c3ccncc3)nn2C(=O)c2ccccc2)c1.
What is the InChIKey of 3-[amino-(2-benzoyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]benzonitrile?
The InChIKey is QEGPPHPFZVAINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O/c23-14-15-5-4-8-18(13-15)19(24)21-26-20(16-9-11-25-12-10-16)27-28(21)22(29)17-6-2-1-3-7-17/h1-13,19H,24H2.
What are the key properties of 3-[amino-(2-benzoyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]benzonitrile?
3-[amino-(2-benzoyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]benzonitrile has a molecular weight of 380.41 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(2-benzoyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]benzonitrile is sourced from PubChem (CID 67449784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).