3-(4-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one

C25H20FN5OS — CID 24526107

IUPAC3-(4-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one
SMILESCc1ccc(-n2c(C)nnc2SCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H20FN5OS/c1-16-7-11-19(12-8-16)30-17(2)28-29-25(30)33-15-23-27-22-6-4-3-5-21(22)24(32)31(23)20-13-9-18(26)10-14-20/h3-14H,15H2,1-2H3
InChIKeyUZOHMMXPVLLDNR-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.01
Rot. Bonds5

About 3-(4-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one

3-(4-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one (PubChem CID 24526107) has the molecular formula C25H20FN5OS and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one
PubChem CID24526107
Molecular FormulaC25H20FN5OS
Molecular Weight457.53 g/mol
Exact Mass457.14
IUPAC Name3-(4-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one
SMILESCc1ccc(-n2c(C)nnc2SCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H20FN5OS/c1-16-7-11-19(12-8-16)30-17(2)28-29-25(30)33-15-23-27-22-6-4-3-5-21(22)24(32)31(23)20-13-9-18(26)10-14-20/h3-14H,15H2,1-2H3
InChIKeyUZOHMMXPVLLDNR-UHFFFAOYSA-N
XLogP5.01
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(4-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one with MolForge

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Related Compounds

3-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one
CID 18100934
4-(4-fluorophenyl)-3-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 126101237
ethane;2-ethyl-3-(4-methylphenyl)quinazolin-4-one
CID 90844218
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
2-(bromomethyl)-3-(4-methylphenyl)quinazolin-4-one
CID 15561402
[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]methylazanium chloride
CID 23004805
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
1-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55308389
2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
CID 24522907
4-(4-fluorophenyl)-3-methyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole
CID 126096387
3-methyl-4-(4-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 16538196
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one (CID 24526107) is 3-(4-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one is Cc1ccc(-n2c(C)nnc2SCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one?
The InChIKey is UZOHMMXPVLLDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5OS/c1-16-7-11-19(12-8-16)30-17(2)28-29-25(30)33-15-23-27-22-6-4-3-5-21(22)24(32)31(23)20-13-9-18(26)10-14-20/h3-14H,15H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one?
3-(4-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one has a molecular weight of 457.53 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one is sourced from PubChem (CID 24526107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).