3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine

C25H17ClF3N3 — CID 24784138

IUPAC3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine
SMILESFc1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CC(F)C3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H17ClF3N3/c26-18-7-5-17(6-8-18)25(13-21(29)14-25)24-30-22(15-1-9-19(27)10-2-15)23(31-32-24)16-3-11-20(28)12-4-16/h1-12,21H,13-14H2
InChIKeyOSWOIJZSDXOPEF-UHFFFAOYSA-N
MW451.88 g/mol
LogP6.56
Rot. Bonds4

About 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine

3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine (PubChem CID 24784138) has the molecular formula C25H17ClF3N3 and a molecular weight of 451.88 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine
PubChem CID24784138
Molecular FormulaC25H17ClF3N3
Molecular Weight451.88 g/mol
Exact Mass451.11
IUPAC Name3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine
SMILESFc1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CC(F)C3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H17ClF3N3/c26-18-7-5-17(6-8-18)25(13-21(29)14-25)24-30-22(15-1-9-19(27)10-2-15)23(31-32-24)16-3-11-20(28)12-4-16/h1-12,21H,13-14H2
InChIKeyOSWOIJZSDXOPEF-UHFFFAOYSA-N
XLogP6.56
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 6409904
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CID 6409950
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CID 53354724
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CID 3053063
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CID 3070768
CID 3070768
CID 3126444
CID 3126444
CID 6413477
CID 6413477
CID 9614494
CID 9614494
CID 601489
CID 601489
CID 59268366
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CID 45049710
CID 45049710
CID 171920531
CID 171920531

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine?
The IUPAC name of 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine (CID 24784138) is 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine?
The canonical SMILES for 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine is Fc1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CC(F)C3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine?
The InChIKey is OSWOIJZSDXOPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N3/c26-18-7-5-17(6-8-18)25(13-21(29)14-25)24-30-22(15-1-9-19(27)10-2-15)23(31-32-24)16-3-11-20(28)12-4-16/h1-12,21H,13-14H2.
What are the key properties of 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine?
3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine has a molecular weight of 451.88 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine is sourced from PubChem (CID 24784138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).