1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(phenylmethoxymethyl)-5-[5-(trifluoromethyl)-1H-pyrrol-3-yl]-1,2,4-triazole

C22H15F7N4O — CID 166388319

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(phenylmethoxymethyl)-5-[5-(trifluoromethyl)-1H-pyrrol-3-yl]-1,2,4-triazole
SMILESFc1ccc(C(F)(F)F)cc1-n1nc(COCc2ccccc2)nc1-c1c[nH]c(C(F)(F)F)c1
InChIInChI=1S/C22H15F7N4O/c23-16-7-6-15(21(24,25)26)9-17(16)33-20(14-8-18(30-10-14)22(27,28)29)31-19(32-33)12-34-11-13-4-2-1-3-5-13/h1-10,30H,11-12H2
InChIKeyVZVWJAUZCXZGHF-UHFFFAOYSA-N
MW484.38 g/mol
LogP6.16
Rot. Bonds6

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(phenylmethoxymethyl)-5-[5-(trifluoromethyl)-1H-pyrrol-3-yl]-1,2,4-triazole

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(phenylmethoxymethyl)-5-[5-(trifluoromethyl)-1H-pyrrol-3-yl]-1,2,4-triazole (PubChem CID 166388319) has the molecular formula C22H15F7N4O and a molecular weight of 484.38 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(phenylmethoxymethyl)-5-[5-(trifluoromethyl)-1H-pyrrol-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(phenylmethoxymethyl)-5-[5-(trifluoromethyl)-1H-pyrrol-3-yl]-1,2,4-triazole
PubChem CID166388319
Molecular FormulaC22H15F7N4O
Molecular Weight484.38 g/mol
Exact Mass484.11
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(phenylmethoxymethyl)-5-[5-(trifluoromethyl)-1H-pyrrol-3-yl]-1,2,4-triazole
SMILESFc1ccc(C(F)(F)F)cc1-n1nc(COCc2ccccc2)nc1-c1c[nH]c(C(F)(F)F)c1
InChIInChI=1S/C22H15F7N4O/c23-16-7-6-15(21(24,25)26)9-17(16)33-20(14-8-18(30-10-14)22(27,28)29)31-19(32-33)12-34-11-13-4-2-1-3-5-13/h1-10,30H,11-12H2
InChIKeyVZVWJAUZCXZGHF-UHFFFAOYSA-N
XLogP6.16
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.38
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(phenylmethoxymethyl)-5-[5-(trifluoromethyl)-1H-pyrrol-3-yl]-1,2,4-triazole?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(phenylmethoxymethyl)-5-[5-(trifluoromethyl)-1H-pyrrol-3-yl]-1,2,4-triazole (CID 166388319) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(phenylmethoxymethyl)-5-[5-(trifluoromethyl)-1H-pyrrol-3-yl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(phenylmethoxymethyl)-5-[5-(trifluoromethyl)-1H-pyrrol-3-yl]-1,2,4-triazole?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(phenylmethoxymethyl)-5-[5-(trifluoromethyl)-1H-pyrrol-3-yl]-1,2,4-triazole is Fc1ccc(C(F)(F)F)cc1-n1nc(COCc2ccccc2)nc1-c1c[nH]c(C(F)(F)F)c1.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(phenylmethoxymethyl)-5-[5-(trifluoromethyl)-1H-pyrrol-3-yl]-1,2,4-triazole?
The InChIKey is VZVWJAUZCXZGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F7N4O/c23-16-7-6-15(21(24,25)26)9-17(16)33-20(14-8-18(30-10-14)22(27,28)29)31-19(32-33)12-34-11-13-4-2-1-3-5-13/h1-10,30H,11-12H2.
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(phenylmethoxymethyl)-5-[5-(trifluoromethyl)-1H-pyrrol-3-yl]-1,2,4-triazole?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(phenylmethoxymethyl)-5-[5-(trifluoromethyl)-1H-pyrrol-3-yl]-1,2,4-triazole has a molecular weight of 484.38 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(phenylmethoxymethyl)-5-[5-(trifluoromethyl)-1H-pyrrol-3-yl]-1,2,4-triazole is sourced from PubChem (CID 166388319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).