1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one

C16H15N5O — CID 971024

IUPAC1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one
SMILESNc1nc(-c2cccnc2)nn1C(=O)CCc1ccccc1
InChIInChI=1S/C16H15N5O/c17-16-19-15(13-7-4-10-18-11-13)20-21(16)14(22)9-8-12-5-2-1-3-6-12/h1-7,10-11H,8-9H2,(H2,17,19,20)
InChIKeyXNPWTKSYISFFQU-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.20
Rot. Bonds4

About 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one

1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one (PubChem CID 971024) has the molecular formula C16H15N5O and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one
PubChem CID971024
Molecular FormulaC16H15N5O
Molecular Weight293.33 g/mol
Exact Mass293.13
IUPAC Name1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one
SMILESNc1nc(-c2cccnc2)nn1C(=O)CCc1ccccc1
InChIInChI=1S/C16H15N5O/c17-16-19-15(13-7-4-10-18-11-13)20-21(16)14(22)9-8-12-5-2-1-3-6-12/h1-7,10-11H,8-9H2,(H2,17,19,20)
InChIKeyXNPWTKSYISFFQU-UHFFFAOYSA-N
XLogP2.20
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-Phenyl-1-(pyridin-2-yl)-4,5-dihydro-1h-pyrazol-5-one
CID 14050877
1-(4-methylbenzoyl)-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine
CID 970375
1-[5-[(4-Fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one
CID 3922884
4-(2-Fluorophenyl)-12-(pyridin-3-ylmethyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 136035276
1-(4-fluorobenzoyl)-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine
CID 972160
1-[5-[(4-Fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-methylpropan-1-one
CID 3934876
Benzamide, N-[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]-
CID 935059
5-(3-Phenylpropyl)-3-pyridin-3-yl-1,2,4-oxadiazole
CID 705895
1-(5-{[(4-fluorophenyl)methyl]amino}-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl)-3-methylbutan-1-one
CID 3476108
[5-amino-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl](phenyl)methanone
CID 3613559
1-[5-(Benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one
CID 4686951
2-(2-Dodecyl-2H-tetrazol-5-yl)-2-phenyl-N-pyridin-2-yl-acetamide
CID 10114711

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one?
The IUPAC name of 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one (CID 971024) is 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one.
What is the SMILES notation for 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one?
The canonical SMILES for 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one is Nc1nc(-c2cccnc2)nn1C(=O)CCc1ccccc1.
What is the InChIKey of 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one?
The InChIKey is XNPWTKSYISFFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O/c17-16-19-15(13-7-4-10-18-11-13)20-21(16)14(22)9-8-12-5-2-1-3-6-12/h1-7,10-11H,8-9H2,(H2,17,19,20).
What are the key properties of 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one?
1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one has a molecular weight of 293.33 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 971024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).