6-[1-[2-[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

C38H23Cl2F2N9O — CID 155523386

IUPAC6-[1-[2-[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESFc1ccc(Nc2nc(Nc3ccc(F)cc3)nc(-c3cn(-c4ccccc4-c4nc(-c5ccc(Cl)cc5)c(-c5ccc(Cl)cc5)o4)nn3)n2)cc1
InChIInChI=1S/C38H23Cl2F2N9O/c39-24-9-5-22(6-10-24)33-34(23-7-11-25(40)12-8-23)52-36(45-33)30-3-1-2-4-32(30)51-21-31(49-50-51)35-46-37(43-28-17-13-26(41)14-18-28)48-38(47-35)44-29-19-15-27(42)16-20-29/h1-21H,(H2,43,44,46,47,48)
InChIKeyNALVVNNIWYMYHQ-UHFFFAOYSA-N
MW730.57 g/mol
LogP10.18
Rot. Bonds9

About 6-[1-[2-[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

6-[1-[2-[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 155523386) has the molecular formula C38H23Cl2F2N9O and a molecular weight of 730.57 g/mol. Its IUPAC name is 6-[1-[2-[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[1-[2-[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID155523386
Molecular FormulaC38H23Cl2F2N9O
Molecular Weight730.57 g/mol
Exact Mass729.14
IUPAC Name6-[1-[2-[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESFc1ccc(Nc2nc(Nc3ccc(F)cc3)nc(-c3cn(-c4ccccc4-c4nc(-c5ccc(Cl)cc5)c(-c5ccc(Cl)cc5)o4)nn3)n2)cc1
InChIInChI=1S/C38H23Cl2F2N9O/c39-24-9-5-22(6-10-24)33-34(23-7-11-25(40)12-8-23)52-36(45-33)30-3-1-2-4-32(30)51-21-31(49-50-51)35-46-37(43-28-17-13-26(41)14-18-28)48-38(47-35)44-29-19-15-27(42)16-20-29/h1-21H,(H2,43,44,46,47,48)
InChIKeyNALVVNNIWYMYHQ-UHFFFAOYSA-N
XLogP10.18
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.57
LogP ≤ 510.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[1-[2-[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[1-[2-[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (CID 155523386) is 6-[1-[2-[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[1-[2-[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[1-[2-[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is Fc1ccc(Nc2nc(Nc3ccc(F)cc3)nc(-c3cn(-c4ccccc4-c4nc(-c5ccc(Cl)cc5)c(-c5ccc(Cl)cc5)o4)nn3)n2)cc1.
What is the InChIKey of 6-[1-[2-[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is NALVVNNIWYMYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23Cl2F2N9O/c39-24-9-5-22(6-10-24)33-34(23-7-11-25(40)12-8-23)52-36(45-33)30-3-1-2-4-32(30)51-21-31(49-50-51)35-46-37(43-28-17-13-26(41)14-18-28)48-38(47-35)44-29-19-15-27(42)16-20-29/h1-21H,(H2,43,44,46,47,48).
What are the key properties of 6-[1-[2-[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
6-[1-[2-[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 730.57 g/mol, XLogP of 10.18, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 155523386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).