[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]-(4-phenylphenyl)methanone

C28H22FN5OS — CID 53482381

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]-(4-phenylphenyl)methanone
SMILESCC1c2nnc(-c3csc(-c4ccc(F)cc4)n3)n2CCN1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H22FN5OS/c1-18-25-31-32-26(24-17-36-27(30-24)21-11-13-23(29)14-12-21)34(25)16-15-33(18)28(35)22-9-7-20(8-10-22)19-5-3-2-4-6-19/h2-14,17-18H,15-16H2,1H3
InChIKeyTWOCKTSDYXIETD-UHFFFAOYSA-N
MW495.58 g/mol
LogP6.09
Rot. Bonds4

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]-(4-phenylphenyl)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]-(4-phenylphenyl)methanone (PubChem CID 53482381) has the molecular formula C28H22FN5OS and a molecular weight of 495.58 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]-(4-phenylphenyl)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]-(4-phenylphenyl)methanone
PubChem CID53482381
Molecular FormulaC28H22FN5OS
Molecular Weight495.58 g/mol
Exact Mass495.15
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]-(4-phenylphenyl)methanone
SMILESCC1c2nnc(-c3csc(-c4ccc(F)cc4)n3)n2CCN1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H22FN5OS/c1-18-25-31-32-26(24-17-36-27(30-24)21-11-13-23(29)14-12-21)34(25)16-15-33(18)28(35)22-9-7-20(8-10-22)19-5-3-2-4-6-19/h2-14,17-18H,15-16H2,1H3
InChIKeyTWOCKTSDYXIETD-UHFFFAOYSA-N
XLogP6.09
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [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]-(4-phenylphenyl)methanone with MolForge

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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]-(4-phenylphenyl)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]-(4-phenylphenyl)methanone (CID 53482381) 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]-(4-phenylphenyl)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]-(4-phenylphenyl)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]-(4-phenylphenyl)methanone is CC1c2nnc(-c3csc(-c4ccc(F)cc4)n3)n2CCN1C(=O)c1ccc(-c2ccccc2)cc1.
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]-(4-phenylphenyl)methanone?
The InChIKey is TWOCKTSDYXIETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5OS/c1-18-25-31-32-26(24-17-36-27(30-24)21-11-13-23(29)14-12-21)34(25)16-15-33(18)28(35)22-9-7-20(8-10-22)19-5-3-2-4-6-19/h2-14,17-18H,15-16H2,1H3.
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]-(4-phenylphenyl)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]-(4-phenylphenyl)methanone has a molecular weight of 495.58 g/mol, XLogP of 6.09, 4 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]-(4-phenylphenyl)methanone is sourced from PubChem (CID 53482381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).