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

C18H16ClFN4O2 — CID 2212071

IUPAC1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone
SMILESCOCC(=O)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C18H16ClFN4O2/c1-26-11-16(25)24-18(21-10-12-2-8-15(20)9-3-12)22-17(23-24)13-4-6-14(19)7-5-13/h2-9H,10-11H2,1H3,(H,21,22,23)
InChIKeyDZSKWFGKGSLTTF-UHFFFAOYSA-N
MW374.80 g/mol
LogP3.64
Rot. Bonds6

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

1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone (PubChem CID 2212071) has the molecular formula C18H16ClFN4O2 and a molecular weight of 374.80 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone
PubChem CID2212071
Molecular FormulaC18H16ClFN4O2
Molecular Weight374.80 g/mol
Exact Mass374.09
IUPAC Name1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone
SMILESCOCC(=O)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C18H16ClFN4O2/c1-26-11-16(25)24-18(21-10-12-2-8-15(20)9-3-12)22-17(23-24)13-4-6-14(19)7-5-13/h2-9H,10-11H2,1H3,(H,21,22,23)
InChIKeyDZSKWFGKGSLTTF-UHFFFAOYSA-N
XLogP3.64
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-2-methoxyethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone (CID 2212071) is 1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone is COCC(=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]-2-methoxyethanone?
The InChIKey is DZSKWFGKGSLTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O2/c1-26-11-16(25)24-18(21-10-12-2-8-15(20)9-3-12)22-17(23-24)13-4-6-14(19)7-5-13/h2-9H,10-11H2,1H3,(H,21,22,23).
What are the key properties of 1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone?
1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone has a molecular weight of 374.80 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-methoxyethanone is sourced from PubChem (CID 2212071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).