1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-hydroxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one

C22H16Cl2F4N4O3 — CID 156514396

About 1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-hydroxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one

1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-hydroxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one (PubChem CID 156514396) has the molecular formula C22H16Cl2F4N4O3 and a molecular weight of 531.29 g/mol. Its IUPAC name is 1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-hydroxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-hydroxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
• PubChem CID: 156514396
• Molecular Formula: C22H16Cl2F4N4O3
• Molecular Weight: 531.29 g/mol
• Exact Mass: 530.05
• IUPAC Name: 1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-hydroxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCn2c(nnc2-c2cc(Cl)c(-c3c(F)ccc(Cl)c3O)c(OCC(F)(F)F)c2)C1
• InChI: InChI=1S/C22H16Cl2F4N4O3/c1-2-17(33)31-5-6-32-16(9-31)29-30-21(32)11-7-13(24)18(15(8-11)35-10-22(26,27)28)19-14(25)4-3-12(23)20(19)34/h2-4,7-8,34H,1,5-6,9-10H2
• InChIKey: JVBJAYUZJHJQLH-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.29
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-hydroxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-hydroxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one (CID 156514396) is 1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-hydroxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-hydroxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-hydroxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one is C=CC(=O)N1CCn2c(nnc2-c2cc(Cl)c(-c3c(F)ccc(Cl)c3O)c(OCC(F)(F)F)c2)C1.

What is the InChIKey of 1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-hydroxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?

The InChIKey is JVBJAYUZJHJQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F4N4O3/c1-2-17(33)31-5-6-32-16(9-31)29-30-21(32)11-7-13(24)18(15(8-11)35-10-22(26,27)28)19-14(25)4-3-12(23)20(19)34/h2-4,7-8,34H,1,5-6,9-10H2.

What are the key properties of 1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-hydroxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?

1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-hydroxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one has a molecular weight of 531.29 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-hydroxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one is sourced from PubChem (CID 156514396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).