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

C22H19N5O — CID 71253521

IUPAC[5-(benzylamino)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)n2nc(-c3ccncc3)nc2NCc2ccccc2)c1
InChIInChI=1S/C22H19N5O/c1-16-6-5-9-19(14-16)21(28)27-22(24-15-17-7-3-2-4-8-17)25-20(26-27)18-10-12-23-13-11-18/h2-14H,15H2,1H3,(H,24,25,26)
InChIKeyVDSDCKKVKMLYOE-UHFFFAOYSA-N
MW369.43 g/mol
LogP3.95
Rot. Bonds5

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

[5-(benzylamino)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone (PubChem CID 71253521) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is [5-(benzylamino)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[5-(benzylamino)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
PubChem CID71253521
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC Name[5-(benzylamino)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)n2nc(-c3ccncc3)nc2NCc2ccccc2)c1
InChIInChI=1S/C22H19N5O/c1-16-6-5-9-19(14-16)21(28)27-22(24-15-17-7-3-2-4-8-17)25-20(26-27)18-10-12-23-13-11-18/h2-14H,15H2,1H3,(H,24,25,26)
InChIKeyVDSDCKKVKMLYOE-UHFFFAOYSA-N
XLogP3.95
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(benzylamino)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [5-(benzylamino)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone (CID 71253521) is [5-(benzylamino)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [5-(benzylamino)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [5-(benzylamino)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)n2nc(-c3ccncc3)nc2NCc2ccccc2)c1.
What is the InChIKey of [5-(benzylamino)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone?
The InChIKey is VDSDCKKVKMLYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O/c1-16-6-5-9-19(14-16)21(28)27-22(24-15-17-7-3-2-4-8-17)25-20(26-27)18-10-12-23-13-11-18/h2-14H,15H2,1H3,(H,24,25,26).
What are the key properties of [5-(benzylamino)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone?
[5-(benzylamino)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone has a molecular weight of 369.43 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzylamino)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 71253521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).