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

C17H17N5O — CID 4686951

IUPAC1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2cccnc2)nc1NCc1ccccc1
InChIInChI=1S/C17H17N5O/c1-2-15(23)22-17(19-11-13-7-4-3-5-8-13)20-16(21-22)14-9-6-10-18-12-14/h3-10,12H,2,11H2,1H3,(H,19,20,21)
InChIKeyMKACFBYRQPQGRJ-UHFFFAOYSA-N
MW307.36 g/mol
LogP3.00
Rot. Bonds5

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

1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one (PubChem CID 4686951) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one
PubChem CID4686951
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2cccnc2)nc1NCc1ccccc1
InChIInChI=1S/C17H17N5O/c1-2-15(23)22-17(19-11-13-7-4-3-5-8-13)20-16(21-22)14-9-6-10-18-12-14/h3-10,12H,2,11H2,1H3,(H,19,20,21)
InChIKeyMKACFBYRQPQGRJ-UHFFFAOYSA-N
XLogP3.00
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one?
The IUPAC name of 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one (CID 4686951) is 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one?
The canonical SMILES for 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one is CCC(=O)n1nc(-c2cccnc2)nc1NCc1ccccc1.
What is the InChIKey of 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one?
The InChIKey is MKACFBYRQPQGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c1-2-15(23)22-17(19-11-13-7-4-3-5-8-13)20-16(21-22)14-9-6-10-18-12-14/h3-10,12H,2,11H2,1H3,(H,19,20,21).
What are the key properties of 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one?
1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one has a molecular weight of 307.36 g/mol, XLogP of 3.00, 5 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]propan-1-one is sourced from PubChem (CID 4686951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).