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

C17H16FN5O — CID 3922884

IUPAC1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C17H16FN5O/c1-2-15(24)23-17(20-10-12-5-7-14(18)8-6-12)21-16(22-23)13-4-3-9-19-11-13/h3-9,11H,2,10H2,1H3,(H,20,21,22)
InChIKeyHWYXHDNBDAGMIR-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.14
Rot. Bonds5

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

1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one (PubChem CID 3922884) has the molecular formula C17H16FN5O and a molecular weight of 325.35 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one
PubChem CID3922884
Molecular FormulaC17H16FN5O
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC Name1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C17H16FN5O/c1-2-15(24)23-17(20-10-12-5-7-14(18)8-6-12)21-16(22-23)13-4-3-9-19-11-13/h3-9,11H,2,10H2,1H3,(H,20,21,22)
InChIKeyHWYXHDNBDAGMIR-UHFFFAOYSA-N
XLogP3.14
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one?
The IUPAC name of 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one (CID 3922884) is 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one?
The canonical SMILES for 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one is CCC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1.
What is the InChIKey of 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one?
The InChIKey is HWYXHDNBDAGMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O/c1-2-15(24)23-17(20-10-12-5-7-14(18)8-6-12)21-16(22-23)13-4-3-9-19-11-13/h3-9,11H,2,10H2,1H3,(H,20,21,22).
What are the key properties of 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one?
1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one has a molecular weight of 325.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one is sourced from PubChem (CID 3922884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).