6-[5-(4-fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C23H17FN4O2S — CID 136939026

IUPAC6-[5-(4-fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2c2ccc(-c3ccc(F)cc3)o2)C(=O)N1
InChIInChI=1S/C23H17FN4O2S/c1-2-13-31-23-26-22(29)20-16-5-3-4-6-17(16)25-21(28(20)27-23)19-12-11-18(30-19)14-7-9-15(24)10-8-14/h2-12,21H,1,13H2,(H,26,27,29)
InChIKeyYSBITYWJRQFUCB-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.15
Rot. Bonds4

About 6-[5-(4-fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-[5-(4-fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939026) has the molecular formula C23H17FN4O2S and a molecular weight of 432.48 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939026
Molecular FormulaC23H17FN4O2S
Molecular Weight432.48 g/mol
Exact Mass432.11
IUPAC Name6-[5-(4-fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2c2ccc(-c3ccc(F)cc3)o2)C(=O)N1
InChIInChI=1S/C23H17FN4O2S/c1-2-13-31-23-26-22(29)20-16-5-3-4-6-17(16)25-21(28(20)27-23)19-12-11-18(30-19)14-7-9-15(24)10-8-14/h2-12,21H,1,13H2,(H,26,27,29)
InChIKeyYSBITYWJRQFUCB-UHFFFAOYSA-N
XLogP3.15
TPSA70.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-{4-Acetyl-5-[5-(4-fluorophenyl)furan-2-YL]-4,5-dihydro-1,3,4-thiadiazol-2-YL}acetamide
CID 23613304
N-[(2R)-3-acetyl-2-[5-(4-fluorophenyl)furan-2-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92499113
N-[(2S)-3-acetyl-2-[5-(4-fluorophenyl)furan-2-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92499114
6-[5-(4-Fluorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136938831
6-[5-(4-Fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939016
3-Ethylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939104
10-Bromo-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939121
7-Acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939224
7-Acetyl-3-butylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939365
7-Acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939443
3-[(2-Chlorophenyl)methylsulfanyl]-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939546
6-[5-(3-Chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939550

Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-[5-(4-fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939026) is 6-[5-(4-fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-[5-(4-fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-[5-(4-fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2C(=c3ccccc3=NC2c2ccc(-c3ccc(F)cc3)o2)C(=O)N1.
What is the InChIKey of 6-[5-(4-fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is YSBITYWJRQFUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O2S/c1-2-13-31-23-26-22(29)20-16-5-3-4-6-17(16)25-21(28(20)27-23)19-12-11-18(30-19)14-7-9-15(24)10-8-14/h2-12,21H,1,13H2,(H,26,27,29).
What are the key properties of 6-[5-(4-fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-[5-(4-fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 432.48 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).