1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]ethanone

C17H14ClFN4O — CID 6620969

IUPAC1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C17H14ClFN4O/c1-11(24)23-17(20-10-12-2-8-15(19)9-3-12)21-16(22-23)13-4-6-14(18)7-5-13/h2-9H,10H2,1H3,(H,20,21,22)
InChIKeyQSBOEPOPWODTEO-UHFFFAOYSA-N
MW344.78 g/mol
LogP4.01
Rot. Bonds4

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

1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]ethanone (PubChem CID 6620969) has the molecular formula C17H14ClFN4O and a molecular weight of 344.78 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]ethanone
PubChem CID6620969
Molecular FormulaC17H14ClFN4O
Molecular Weight344.78 g/mol
Exact Mass344.08
IUPAC Name1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C17H14ClFN4O/c1-11(24)23-17(20-10-12-2-8-15(19)9-3-12)21-16(22-23)13-4-6-14(18)7-5-13/h2-9H,10H2,1H3,(H,20,21,22)
InChIKeyQSBOEPOPWODTEO-UHFFFAOYSA-N
XLogP4.01
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]ethanone (CID 6620969) is 1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]ethanone is CC(=O)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(F)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]ethanone?
The InChIKey is QSBOEPOPWODTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O/c1-11(24)23-17(20-10-12-2-8-15(19)9-3-12)21-16(22-23)13-4-6-14(18)7-5-13/h2-9H,10H2,1H3,(H,20,21,22).
What are the key properties of 1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]ethanone?
1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]ethanone has a molecular weight of 344.78 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 6620969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).