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

C18H17FN4O2 — CID 2209252

IUPAC1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone
SMILESCOCC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C18H17FN4O2/c1-25-12-16(24)23-18(20-11-13-7-9-15(19)10-8-13)21-17(22-23)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,21,22)
InChIKeyPMTWFQUMCOZSKY-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.98
Rot. Bonds6

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

1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone (PubChem CID 2209252) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone
PubChem CID2209252
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone
SMILESCOCC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C18H17FN4O2/c1-25-12-16(24)23-18(20-11-13-7-9-15(19)10-8-13)21-17(22-23)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,21,22)
InChIKeyPMTWFQUMCOZSKY-UHFFFAOYSA-N
XLogP2.98
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.98
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-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone (CID 2209252) is 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone is COCC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1.
What is the InChIKey of 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone?
The InChIKey is PMTWFQUMCOZSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-25-12-16(24)23-18(20-11-13-7-9-15(19)10-8-13)21-17(22-23)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,21,22).
What are the key properties of 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone?
1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone has a molecular weight of 340.36 g/mol, XLogP of 2.98, 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-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone is sourced from PubChem (CID 2209252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).