2-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxypent-4-en-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one

C22H19F6N3O3 — CID 10814816

About 2-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxypent-4-en-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one

2-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxypent-4-en-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one (PubChem CID 10814816) has the molecular formula C22H19F6N3O3 and a molecular weight of 487.40 g/mol. Its IUPAC name is 2-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxypent-4-en-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxypent-4-en-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one
• PubChem CID: 10814816
• Molecular Formula: C22H19F6N3O3
• Molecular Weight: 487.40 g/mol
• Exact Mass: 487.13
• IUPAC Name: 2-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxypent-4-en-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one
• SMILES: C=C[C@](O)(c1ccc(F)cc1F)[C@@H](C)n1ncn(-c2ccc(OCC(F)(F)C(F)F)cc2)c1=O
• InChI: InChI=1S/C22H19F6N3O3/c1-3-21(33,17-9-4-14(23)10-18(17)24)13(2)31-20(32)30(12-29-31)15-5-7-16(8-6-15)34-11-22(27,28)19(25)26/h3-10,12-13,19,33H,1,11H2,2H3/t13-,21-/m1/s1
• InChIKey: SNAZZXZIGMDARE-LRTDBIEQSA-N
• XLogP: 4.23
• TPSA: 69.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.40
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxypent-4-en-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxypent-4-en-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one (CID 10814816) is 2-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxypent-4-en-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxypent-4-en-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxypent-4-en-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one is C=C[C@](O)(c1ccc(F)cc1F)[C@@H](C)n1ncn(-c2ccc(OCC(F)(F)C(F)F)cc2)c1=O.

What is the InChIKey of 2-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxypent-4-en-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one?

The InChIKey is SNAZZXZIGMDARE-LRTDBIEQSA-N. The full InChI is InChI=1S/C22H19F6N3O3/c1-3-21(33,17-9-4-14(23)10-18(17)24)13(2)31-20(32)30(12-29-31)15-5-7-16(8-6-15)34-11-22(27,28)19(25)26/h3-10,12-13,19,33H,1,11H2,2H3/t13-,21-/m1/s1.

What are the key properties of 2-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxypent-4-en-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one?

2-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxypent-4-en-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one has a molecular weight of 487.40 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxypent-4-en-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 10814816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).