1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one

C18H19N5O — CID 2984389

IUPAC1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(-c2cccnc2)nc1NCc1ccccc1
InChIInChI=1S/C18H19N5O/c1-2-7-16(24)23-18(20-12-14-8-4-3-5-9-14)21-17(22-23)15-10-6-11-19-13-15/h3-6,8-11,13H,2,7,12H2,1H3,(H,20,21,22)
InChIKeyWBIKFLYXZQQTKG-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.39
Rot. Bonds6

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

1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one (PubChem CID 2984389) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one
PubChem CID2984389
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(-c2cccnc2)nc1NCc1ccccc1
InChIInChI=1S/C18H19N5O/c1-2-7-16(24)23-18(20-12-14-8-4-3-5-9-14)21-17(22-23)15-10-6-11-19-13-15/h3-6,8-11,13H,2,7,12H2,1H3,(H,20,21,22)
InChIKeyWBIKFLYXZQQTKG-UHFFFAOYSA-N
XLogP3.39
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one?
The IUPAC name of 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one (CID 2984389) is 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one?
The canonical SMILES for 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one is CCCC(=O)n1nc(-c2cccnc2)nc1NCc1ccccc1.
What is the InChIKey of 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one?
The InChIKey is WBIKFLYXZQQTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-2-7-16(24)23-18(20-12-14-8-4-3-5-9-14)21-17(22-23)15-10-6-11-19-13-15/h3-6,8-11,13H,2,7,12H2,1H3,(H,20,21,22).
What are the key properties of 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one?
1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one has a molecular weight of 321.38 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one is sourced from PubChem (CID 2984389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).