3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]methyl]-2-phenylquinazolin-4-one

C27H16F17N5O — CID 44817367

IUPAC3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]methyl]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C27H16F17N5O/c28-20(29,21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44)10-11-48-12-15(46-47-48)13-49-18(14-6-2-1-3-7-14)45-17-9-5-4-8-16(17)19(49)50/h1-9,12H,10-11,13H2
InChIKeyXXLSBMQCIZYUHA-UHFFFAOYSA-N
MW749.42 g/mol
LogP8.10
Rot. Bonds12

About 3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]methyl]-2-phenylquinazolin-4-one

3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]methyl]-2-phenylquinazolin-4-one (PubChem CID 44817367) has the molecular formula C27H16F17N5O and a molecular weight of 749.42 g/mol. Its IUPAC name is 3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]methyl]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]methyl]-2-phenylquinazolin-4-one
PubChem CID44817367
Molecular FormulaC27H16F17N5O
Molecular Weight749.42 g/mol
Exact Mass749.11
IUPAC Name3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]methyl]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C27H16F17N5O/c28-20(29,21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44)10-11-48-12-15(46-47-48)13-49-18(14-6-2-1-3-7-14)45-17-9-5-4-8-16(17)19(49)50/h1-9,12H,10-11,13H2
InChIKeyXXLSBMQCIZYUHA-UHFFFAOYSA-N
XLogP8.10
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.42
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]methyl]-2-phenylquinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]methyl]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]methyl]-2-phenylquinazolin-4-one (CID 44817367) is 3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]methyl]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]methyl]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]methyl]-2-phenylquinazolin-4-one is O=c1c2ccccc2nc(-c2ccccc2)n1Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1.
What is the InChIKey of 3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]methyl]-2-phenylquinazolin-4-one?
The InChIKey is XXLSBMQCIZYUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F17N5O/c28-20(29,21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44)10-11-48-12-15(46-47-48)13-49-18(14-6-2-1-3-7-14)45-17-9-5-4-8-16(17)19(49)50/h1-9,12H,10-11,13H2.
What are the key properties of 3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]methyl]-2-phenylquinazolin-4-one?
3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]methyl]-2-phenylquinazolin-4-one has a molecular weight of 749.42 g/mol, XLogP of 8.10, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]methyl]-2-phenylquinazolin-4-one is sourced from PubChem (CID 44817367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).