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

C23H19FN4O2 — CID 2210216

IUPAC[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C23H19FN4O2/c1-30-20-10-6-5-9-19(20)22(29)28-23(25-15-16-11-13-18(24)14-12-16)26-21(27-28)17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,25,26,27)
InChIKeyNOMNVNGEUJJKTH-UHFFFAOYSA-N
MW402.43 g/mol
LogP4.39
Rot. Bonds6

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

[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 2210216) has the molecular formula C23H19FN4O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
PubChem CID2210216
Molecular FormulaC23H19FN4O2
Molecular Weight402.43 g/mol
Exact Mass402.15
IUPAC Name[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C23H19FN4O2/c1-30-20-10-6-5-9-19(20)22(29)28-23(25-15-16-11-13-18(24)14-12-16)26-21(27-28)17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,25,26,27)
InChIKeyNOMNVNGEUJJKTH-UHFFFAOYSA-N
XLogP4.39
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (CID 2210216) is [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1.
What is the InChIKey of [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is NOMNVNGEUJJKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2/c1-30-20-10-6-5-9-19(20)22(29)28-23(25-15-16-11-13-18(24)14-12-16)26-21(27-28)17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,25,26,27).
What are the key properties of [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 402.43 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 2210216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).