2-[(1R)-1-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

C22H21FN6O2S — CID 135881868

IUPAC2-[(1R)-1-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H21FN6O2S/c1-14(19-24-18-8-3-2-7-17(18)20(30)25-19)32-22-27-26-21(28-9-11-31-12-10-28)29(22)16-6-4-5-15(23)13-16/h2-8,13-14H,9-12H2,1H3,(H,24,25,30)/t14-/m1/s1
InChIKeyIKMQXVKGQBNGSW-CQSZACIVSA-N
MW452.52 g/mol
LogP3.33
Rot. Bonds5

About 2-[(1R)-1-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

2-[(1R)-1-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 135881868) has the molecular formula C22H21FN6O2S and a molecular weight of 452.52 g/mol. Its IUPAC name is 2-[(1R)-1-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
PubChem CID135881868
Molecular FormulaC22H21FN6O2S
Molecular Weight452.52 g/mol
Exact Mass452.14
IUPAC Name2-[(1R)-1-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H21FN6O2S/c1-14(19-24-18-8-3-2-7-17(18)20(30)25-19)32-22-27-26-21(28-9-11-31-12-10-28)29(22)16-6-4-5-15(23)13-16/h2-8,13-14H,9-12H2,1H3,(H,24,25,30)/t14-/m1/s1
InChIKeyIKMQXVKGQBNGSW-CQSZACIVSA-N
XLogP3.33
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(1R)-1-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 137285896
4-[5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]morpholine
CID 25394509
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 51210134
2-[1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135991698
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 51210135
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone
CID 17443666
2-[(1R)-1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135901142
2-[(1S)-1-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135556703
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 46827104
2-[(1S)-1-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136905067
2-(1-morpholin-4-ylethyl)-3H-quinazolin-4-one
CID 135406762
N-[1-(4-fluorophenyl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46827134

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1R)-1-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (CID 135881868) is 2-[(1R)-1-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is C[C@@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(1R)-1-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The InChIKey is IKMQXVKGQBNGSW-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21FN6O2S/c1-14(19-24-18-8-3-2-7-17(18)20(30)25-19)32-22-27-26-21(28-9-11-31-12-10-28)29(22)16-6-4-5-15(23)13-16/h2-8,13-14H,9-12H2,1H3,(H,24,25,30)/t14-/m1/s1.
What are the key properties of 2-[(1R)-1-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
2-[(1R)-1-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 452.52 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135881868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).