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

C22H16F3N5OS — CID 53482541

IUPAC[3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone
SMILESCC1c2nnc(-c3csc(-c4ccc(F)cc4F)n3)n2CCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H16F3N5OS/c1-12-19-27-28-20(18-11-32-21(26-18)16-7-6-15(24)10-17(16)25)30(19)9-8-29(12)22(31)13-2-4-14(23)5-3-13/h2-7,10-12H,8-9H2,1H3
InChIKeyCWSAWPVITHUYJG-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.70
Rot. Bonds3

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

[3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone (PubChem CID 53482541) has the molecular formula C22H16F3N5OS and a molecular weight of 455.47 g/mol. Its IUPAC name is [3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone
PubChem CID53482541
Molecular FormulaC22H16F3N5OS
Molecular Weight455.47 g/mol
Exact Mass455.10
IUPAC Name[3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone
SMILESCC1c2nnc(-c3csc(-c4ccc(F)cc4F)n3)n2CCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H16F3N5OS/c1-12-19-27-28-20(18-11-32-21(26-18)16-7-6-15(24)10-17(16)25)30(19)9-8-29(12)22(31)13-2-4-14(23)5-3-13/h2-7,10-12H,8-9H2,1H3
InChIKeyCWSAWPVITHUYJG-UHFFFAOYSA-N
XLogP4.70
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone (CID 53482541) is [3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone is CC1c2nnc(-c3csc(-c4ccc(F)cc4F)n3)n2CCN1C(=O)c1ccc(F)cc1.
What is the InChIKey of [3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone?
The InChIKey is CWSAWPVITHUYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5OS/c1-12-19-27-28-20(18-11-32-21(26-18)16-7-6-15(24)10-17(16)25)30(19)9-8-29(12)22(31)13-2-4-14(23)5-3-13/h2-7,10-12H,8-9H2,1H3.
What are the key properties of [3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone?
[3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone has a molecular weight of 455.47 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 53482541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).