[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3,4,5-trifluorophenyl)methanone

C22H15F4N5OS — CID 53482538

IUPAC[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3,4,5-trifluorophenyl)methanone
SMILESCC1c2nnc(-c3csc(-c4ccc(F)cc4)n3)n2CCN1C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C22H15F4N5OS/c1-11-19-28-29-20(17-10-33-21(27-17)12-2-4-14(23)5-3-12)31(19)7-6-30(11)22(32)13-8-15(24)18(26)16(25)9-13/h2-5,8-11H,6-7H2,1H3
InChIKeyMGRBTBYBVDCWOO-UHFFFAOYSA-N
MW473.46 g/mol
LogP4.84
Rot. Bonds3

About [3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3,4,5-trifluorophenyl)methanone

[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3,4,5-trifluorophenyl)methanone (PubChem CID 53482538) has the molecular formula C22H15F4N5OS and a molecular weight of 473.46 g/mol. Its IUPAC name is [3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3,4,5-trifluorophenyl)methanone
PubChem CID53482538
Molecular FormulaC22H15F4N5OS
Molecular Weight473.46 g/mol
Exact Mass473.09
IUPAC Name[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3,4,5-trifluorophenyl)methanone
SMILESCC1c2nnc(-c3csc(-c4ccc(F)cc4)n3)n2CCN1C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C22H15F4N5OS/c1-11-19-28-29-20(17-10-33-21(27-17)12-2-4-14(23)5-3-12)31(19)7-6-30(11)22(32)13-8-15(24)18(26)16(25)9-13/h2-5,8-11H,6-7H2,1H3
InChIKeyMGRBTBYBVDCWOO-UHFFFAOYSA-N
XLogP4.84
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3,4,5-trifluorophenyl)methanone?
The IUPAC name of [3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3,4,5-trifluorophenyl)methanone (CID 53482538) is [3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3,4,5-trifluorophenyl)methanone.
What is the SMILES notation for [3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3,4,5-trifluorophenyl)methanone?
The canonical SMILES for [3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3,4,5-trifluorophenyl)methanone is CC1c2nnc(-c3csc(-c4ccc(F)cc4)n3)n2CCN1C(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of [3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3,4,5-trifluorophenyl)methanone?
The InChIKey is MGRBTBYBVDCWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N5OS/c1-11-19-28-29-20(17-10-33-21(27-17)12-2-4-14(23)5-3-12)31(19)7-6-30(11)22(32)13-8-15(24)18(26)16(25)9-13/h2-5,8-11H,6-7H2,1H3.
What are the key properties of [3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3,4,5-trifluorophenyl)methanone?
[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3,4,5-trifluorophenyl)methanone has a molecular weight of 473.46 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 53482538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).