1-[3,5-bis[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone

C19H19F2N5O2 — CID 7333811

IUPAC1-[3,5-bis[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone
SMILESCOCC(=O)n1nc(NCc2ccc(F)cc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C19H19F2N5O2/c1-28-12-17(27)26-19(23-11-14-4-8-16(21)9-5-14)24-18(25-26)22-10-13-2-6-15(20)7-3-13/h2-9H,10-12H2,1H3,(H2,22,23,24,25)
InChIKeyCHZWICUFHHSHLH-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.07
Rot. Bonds8

About 1-[3,5-bis[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone

1-[3,5-bis[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone (PubChem CID 7333811) has the molecular formula C19H19F2N5O2 and a molecular weight of 387.39 g/mol. Its IUPAC name is 1-[3,5-bis[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3,5-bis[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone
PubChem CID7333811
Molecular FormulaC19H19F2N5O2
Molecular Weight387.39 g/mol
Exact Mass387.15
IUPAC Name1-[3,5-bis[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone
SMILESCOCC(=O)n1nc(NCc2ccc(F)cc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C19H19F2N5O2/c1-28-12-17(27)26-19(23-11-14-4-8-16(21)9-5-14)24-18(25-26)22-10-13-2-6-15(20)7-3-13/h2-9H,10-12H2,1H3,(H2,22,23,24,25)
InChIKeyCHZWICUFHHSHLH-UHFFFAOYSA-N
XLogP3.07
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[3,5-bis[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone (CID 7333811) is 1-[3,5-bis[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[3,5-bis[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[3,5-bis[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone is COCC(=O)n1nc(NCc2ccc(F)cc2)nc1NCc1ccc(F)cc1.
What is the InChIKey of 1-[3,5-bis[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone?
The InChIKey is CHZWICUFHHSHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O2/c1-28-12-17(27)26-19(23-11-14-4-8-16(21)9-5-14)24-18(25-26)22-10-13-2-6-15(20)7-3-13/h2-9H,10-12H2,1H3,(H2,22,23,24,25).
What are the key properties of 1-[3,5-bis[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone?
1-[3,5-bis[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone has a molecular weight of 387.39 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone is sourced from PubChem (CID 7333811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).