2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one

C23H23FN6O2S — CID 135492112

IUPAC2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnc(CNc3ccc(F)cc3)n2CC2CCCO2)nc2ccccc12
InChIInChI=1S/C23H23FN6O2S/c24-15-7-9-16(10-8-15)25-12-21-28-29-23(30(21)13-17-4-3-11-32-17)33-14-20-26-19-6-2-1-5-18(19)22(31)27-20/h1-2,5-10,17,25H,3-4,11-14H2,(H,26,27,31)
InChIKeyXEIQHUBNJCNDMB-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.74
Rot. Bonds8

About 2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one

2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135492112) has the molecular formula C23H23FN6O2S and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135492112
Molecular FormulaC23H23FN6O2S
Molecular Weight466.54 g/mol
Exact Mass466.16
IUPAC Name2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnc(CNc3ccc(F)cc3)n2CC2CCCO2)nc2ccccc12
InChIInChI=1S/C23H23FN6O2S/c24-15-7-9-16(10-8-15)25-12-21-28-29-23(30(21)13-17-4-3-11-32-17)33-14-20-26-19-6-2-1-5-18(19)22(31)27-20/h1-2,5-10,17,25H,3-4,11-14H2,(H,26,27,31)
InChIKeyXEIQHUBNJCNDMB-UHFFFAOYSA-N
XLogP3.74
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

N-benzyl-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168412
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline
CID 3142747
4-fluoro-N-[[4-[[(2R)-oxolan-2-yl]methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
CID 1162672
2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3142740
2-[[5-[(4-fluoroanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1151607
2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135459349
2-[[5-[(4-fluoroanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 1451396
N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 996671
7-chloro-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 136734057
N-(2,4-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5144188
N-(5-chloro-2-methylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1141669
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135477419

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 135492112) is 2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSc2nnc(CNc3ccc(F)cc3)n2CC2CCCO2)nc2ccccc12.
What is the InChIKey of 2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is XEIQHUBNJCNDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2S/c24-15-7-9-16(10-8-15)25-12-21-28-29-23(30(21)13-17-4-3-11-32-17)33-14-20-26-19-6-2-1-5-18(19)22(31)27-20/h1-2,5-10,17,25H,3-4,11-14H2,(H,26,27,31).
What are the key properties of 2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 466.54 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135492112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).