2-fluoro-N-[(1R)-1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide

C21H19FN6O2S — CID 135879026

IUPAC2-fluoro-N-[(1R)-1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccccc1F)c1nnc(SCc2nc3ccccc3c(=O)[nH]2)n1C
InChIInChI=1S/C21H19FN6O2S/c1-12(23-19(29)13-7-3-5-9-15(13)22)18-26-27-21(28(18)2)31-11-17-24-16-10-6-4-8-14(16)20(30)25-17/h3-10,12H,11H2,1-2H3,(H,23,29)(H,24,25,30)/t12-/m1/s1
InChIKeyZYQNSJJSVZYJKZ-GFCCVEGCSA-N
MW438.49 g/mol
LogP2.97
Rot. Bonds6

About 2-fluoro-N-[(1R)-1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide

2-fluoro-N-[(1R)-1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 135879026) has the molecular formula C21H19FN6O2S and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-fluoro-N-[(1R)-1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(1R)-1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID135879026
Molecular FormulaC21H19FN6O2S
Molecular Weight438.49 g/mol
Exact Mass438.13
IUPAC Name2-fluoro-N-[(1R)-1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccccc1F)c1nnc(SCc2nc3ccccc3c(=O)[nH]2)n1C
InChIInChI=1S/C21H19FN6O2S/c1-12(23-19(29)13-7-3-5-9-15(13)22)18-26-27-21(28(18)2)31-11-17-24-16-10-6-4-8-14(16)20(30)25-17/h3-10,12H,11H2,1-2H3,(H,23,29)(H,24,25,30)/t12-/m1/s1
InChIKeyZYQNSJJSVZYJKZ-GFCCVEGCSA-N
XLogP2.97
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1R)-1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[(1R)-1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide (CID 135879026) is 2-fluoro-N-[(1R)-1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(1R)-1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[(1R)-1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide is C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCc2nc3ccccc3c(=O)[nH]2)n1C.
What is the InChIKey of 2-fluoro-N-[(1R)-1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is ZYQNSJJSVZYJKZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19FN6O2S/c1-12(23-19(29)13-7-3-5-9-15(13)22)18-26-27-21(28(18)2)31-11-17-24-16-10-6-4-8-14(16)20(30)25-17/h3-10,12H,11H2,1-2H3,(H,23,29)(H,24,25,30)/t12-/m1/s1.
What are the key properties of 2-fluoro-N-[(1R)-1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?
2-fluoro-N-[(1R)-1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 438.49 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1R)-1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 135879026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).