(2-aminophenyl)-[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone

C21H18N6O — CID 142770586

IUPAC(2-aminophenyl)-[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone
SMILESNc1ccccc1C(=O)n1nc(-c2ccccn2)nc1NCc1ccccc1
InChIInChI=1S/C21H18N6O/c22-17-11-5-4-10-16(17)20(28)27-21(24-14-15-8-2-1-3-9-15)25-19(26-27)18-12-6-7-13-23-18/h1-13H,14,22H2,(H,24,25,26)
InChIKeyLLFYLFZLNGKXKB-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.22
Rot. Bonds5

About (2-aminophenyl)-[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone

(2-aminophenyl)-[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone (PubChem CID 142770586) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is (2-aminophenyl)-[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(2-aminophenyl)-[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone
PubChem CID142770586
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name(2-aminophenyl)-[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone
SMILESNc1ccccc1C(=O)n1nc(-c2ccccn2)nc1NCc1ccccc1
InChIInChI=1S/C21H18N6O/c22-17-11-5-4-10-16(17)20(28)27-21(24-14-15-8-2-1-3-9-15)25-19(26-27)18-12-6-7-13-23-18/h1-13H,14,22H2,(H,24,25,26)
InChIKeyLLFYLFZLNGKXKB-UHFFFAOYSA-N
XLogP3.22
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2,6-dichlorophenyl)methanone
CID 142770552
[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 142770546
(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone
CID 142770594
[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
CID 7333806
[5-(benzylamino)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
CID 71253521
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3922831
[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone
CID 3513394
4-amino-N-benzyl-2-pyridin-2-ylpyrimidine-5-carboxamide
CID 83567447
phenyl-[3-pyridin-3-yl-5-(pyridin-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 67450762
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone
CID 3296582
(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-4-yl-1,2,4-triazol-1-yl]methanone
CID 142770542
[5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone
CID 3637759

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (2-aminophenyl)-[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone (CID 142770586) is (2-aminophenyl)-[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (2-aminophenyl)-[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (2-aminophenyl)-[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone is Nc1ccccc1C(=O)n1nc(-c2ccccn2)nc1NCc1ccccc1.
What is the InChIKey of (2-aminophenyl)-[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone?
The InChIKey is LLFYLFZLNGKXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O/c22-17-11-5-4-10-16(17)20(28)27-21(24-14-15-8-2-1-3-9-15)25-19(26-27)18-12-6-7-13-23-18/h1-13H,14,22H2,(H,24,25,26).
What are the key properties of (2-aminophenyl)-[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone?
(2-aminophenyl)-[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone has a molecular weight of 370.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 142770586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).