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

C22H19FN6O2S — CID 135410577

IUPAC2-fluoro-N-[[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESC=CCn1c(CNC(=O)c2ccccc2F)nnc1SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H19FN6O2S/c1-2-11-29-19(12-24-20(30)14-7-3-5-9-16(14)23)27-28-22(29)32-13-18-25-17-10-6-4-8-15(17)21(31)26-18/h2-10H,1,11-13H2,(H,24,30)(H,25,26,31)
InChIKeyZCVYMLOIDHUJEE-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.06
Rot. Bonds8

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

2-fluoro-N-[[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 135410577) has the molecular formula C22H19FN6O2S and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-fluoro-N-[[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID135410577
Molecular FormulaC22H19FN6O2S
Molecular Weight450.50 g/mol
Exact Mass450.13
IUPAC Name2-fluoro-N-[[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESC=CCn1c(CNC(=O)c2ccccc2F)nnc1SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H19FN6O2S/c1-2-11-29-19(12-24-20(30)14-7-3-5-9-16(14)23)27-28-22(29)32-13-18-25-17-10-6-4-8-15(17)21(31)26-18/h2-10H,1,11-13H2,(H,24,30)(H,25,26,31)
InChIKeyZCVYMLOIDHUJEE-UHFFFAOYSA-N
XLogP3.06
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 650994
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CID 1837474
CID 1837474
CID 2565318
CID 2565318
CID 2575322
CID 2575322
CID 2946605
CID 2946605
CID 2954595
CID 2954595
CID 2977048
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CID 3168576
CID 3168576
CID 4148392
CID 4148392

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2-fluoro-N-[[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 135410577) is 2-fluoro-N-[[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide is C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-fluoro-N-[[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is ZCVYMLOIDHUJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O2S/c1-2-11-29-19(12-24-20(30)14-7-3-5-9-16(14)23)27-28-22(29)32-13-18-25-17-10-6-4-8-15(17)21(31)26-18/h2-10H,1,11-13H2,(H,24,30)(H,25,26,31).
What are the key properties of 2-fluoro-N-[[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?
2-fluoro-N-[[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 450.50 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 135410577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).