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

C19H20FN5O — CID 3476108

IUPAC1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C19H20FN5O/c1-13(2)10-17(26)25-19(22-11-14-5-7-16(20)8-6-14)23-18(24-25)15-4-3-9-21-12-15/h3-9,12-13H,10-11H2,1-2H3,(H,22,23,24)
InChIKeyYNIBBMVQLONSJS-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.78
Rot. Bonds6

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

1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one (PubChem CID 3476108) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one
PubChem CID3476108
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C19H20FN5O/c1-13(2)10-17(26)25-19(22-11-14-5-7-16(20)8-6-14)23-18(24-25)15-4-3-9-21-12-15/h3-9,12-13H,10-11H2,1-2H3,(H,22,23,24)
InChIKeyYNIBBMVQLONSJS-UHFFFAOYSA-N
XLogP3.78
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.78
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]-3-methylbutan-1-one?
The IUPAC name of 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one (CID 3476108) is 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one is CC(C)CC(=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]-3-methylbutan-1-one?
The InChIKey is YNIBBMVQLONSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O/c1-13(2)10-17(26)25-19(22-11-14-5-7-16(20)8-6-14)23-18(24-25)15-4-3-9-21-12-15/h3-9,12-13H,10-11H2,1-2H3,(H,22,23,24).
What are the key properties of 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one?
1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one has a molecular weight of 353.40 g/mol, XLogP of 3.78, 6 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]-3-methylbutan-1-one is sourced from PubChem (CID 3476108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).