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

C20H18FN5OS — CID 18100934

IUPAC3-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one
SMILESCC(C)n1cnnc1SCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H18FN5OS/c1-13(2)25-12-22-24-20(25)28-11-18-23-17-6-4-3-5-16(17)19(27)26(18)15-9-7-14(21)8-10-15/h3-10,12-13H,11H2,1-2H3
InChIKeyVIXVDIKRQDUFJM-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.99
Rot. Bonds5

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

3-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one (PubChem CID 18100934) has the molecular formula C20H18FN5OS and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one
PubChem CID18100934
Molecular FormulaC20H18FN5OS
Molecular Weight395.46 g/mol
Exact Mass395.12
IUPAC Name3-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one
SMILESCC(C)n1cnnc1SCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H18FN5OS/c1-13(2)25-12-22-24-20(25)28-11-18-23-17-6-4-3-5-16(17)19(27)26(18)15-9-7-14(21)8-10-15/h3-10,12-13H,11H2,1-2H3
InChIKeyVIXVDIKRQDUFJM-UHFFFAOYSA-N
XLogP3.99
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-(4-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one
CID 24526107
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
N-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]acetamide
CID 110294904
3-(4-ethylphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one
CID 7846312
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-propan-2-ylphenyl)quinazolin-4-one
CID 2360521
3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one
CID 7857004
2-(azepan-1-ylmethyl)-3-(4-fluorophenyl)quinazolin-4-one
CID 991488
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2348050
4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 4011950
2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365616
2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135622917

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one (CID 18100934) is 3-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one is CC(C)n1cnnc1SCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one?
The InChIKey is VIXVDIKRQDUFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5OS/c1-13(2)25-12-22-24-20(25)28-11-18-23-17-6-4-3-5-16(17)19(27)26(18)15-9-7-14(21)8-10-15/h3-10,12-13H,11H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one?
3-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one has a molecular weight of 395.46 g/mol, XLogP of 3.99, 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-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one is sourced from PubChem (CID 18100934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).