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

C27H23ClFN3 — CID 24784137

IUPAC3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-methylphenyl)-1,2,4-triazine
SMILESCc1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CC(F)C3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H23ClFN3/c1-17-3-7-19(8-4-17)24-25(20-9-5-18(2)6-10-20)31-32-26(30-24)27(15-23(29)16-27)21-11-13-22(28)14-12-21/h3-14,23H,15-16H2,1-2H3
InChIKeyNXPPBVXESHIFFC-UHFFFAOYSA-N
MW443.95 g/mol
LogP6.89
Rot. Bonds4

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

3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-methylphenyl)-1,2,4-triazine (PubChem CID 24784137) has the molecular formula C27H23ClFN3 and a molecular weight of 443.95 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-methylphenyl)-1,2,4-triazine.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-methylphenyl)-1,2,4-triazine
PubChem CID24784137
Molecular FormulaC27H23ClFN3
Molecular Weight443.95 g/mol
Exact Mass443.16
IUPAC Name3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-methylphenyl)-1,2,4-triazine
SMILESCc1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CC(F)C3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H23ClFN3/c1-17-3-7-19(8-4-17)24-25(20-9-5-18(2)6-10-20)31-32-26(30-24)27(15-23(29)16-27)21-11-13-22(28)14-12-21/h3-14,23H,15-16H2,1-2H3
InChIKeyNXPPBVXESHIFFC-UHFFFAOYSA-N
XLogP6.89
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.95
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-methylphenyl)-1,2,4-triazine?
The IUPAC name of 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-methylphenyl)-1,2,4-triazine (CID 24784137) is 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-methylphenyl)-1,2,4-triazine.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-methylphenyl)-1,2,4-triazine?
The canonical SMILES for 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-methylphenyl)-1,2,4-triazine is Cc1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CC(F)C3)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-methylphenyl)-1,2,4-triazine?
The InChIKey is NXPPBVXESHIFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN3/c1-17-3-7-19(8-4-17)24-25(20-9-5-18(2)6-10-20)31-32-26(30-24)27(15-23(29)16-27)21-11-13-22(28)14-12-21/h3-14,23H,15-16H2,1-2H3.
What are the key properties of 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-methylphenyl)-1,2,4-triazine?
3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-bis(4-methylphenyl)-1,2,4-triazine has a molecular weight of 443.95 g/mol, XLogP of 6.89, 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-methylphenyl)-1,2,4-triazine is sourced from PubChem (CID 24784137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).