2-(9-fluoro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(3-methylsulfanylphenyl)acetamide

C18H14FN5O2S — CID 53073700

IUPAC2-(9-fluoro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2nc3c4cc(F)ccc4ncn3c2=O)c1
InChIInChI=1S/C18H14FN5O2S/c1-27-13-4-2-3-12(8-13)21-16(25)9-24-18(26)23-10-20-15-6-5-11(19)7-14(15)17(23)22-24/h2-8,10H,9H2,1H3,(H,21,25)
InChIKeyQJXJBXQHKFKTHT-UHFFFAOYSA-N
MW383.41 g/mol
LogP2.54
Rot. Bonds4

About 2-(9-fluoro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(3-methylsulfanylphenyl)acetamide

2-(9-fluoro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 53073700) has the molecular formula C18H14FN5O2S and a molecular weight of 383.41 g/mol. Its IUPAC name is 2-(9-fluoro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-(9-fluoro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(3-methylsulfanylphenyl)acetamide
PubChem CID53073700
Molecular FormulaC18H14FN5O2S
Molecular Weight383.41 g/mol
Exact Mass383.09
IUPAC Name2-(9-fluoro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2nc3c4cc(F)ccc4ncn3c2=O)c1
InChIInChI=1S/C18H14FN5O2S/c1-27-13-4-2-3-12(8-13)21-16(25)9-24-18(26)23-10-20-15-6-5-11(19)7-14(15)17(23)22-24/h2-8,10H,9H2,1H3,(H,21,25)
InChIKeyQJXJBXQHKFKTHT-UHFFFAOYSA-N
XLogP2.54
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-fluorophenyl)-2-(3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 53020040
N-(4-acetylphenyl)-2-(9-fluoro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 53073699
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(9-fluoro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 53020137
2-(9-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(3-chlorophenyl)acetamide
CID 53020107
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(9-fluoro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 53020139
N-(3,4-dimethoxyphenyl)-2-(3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 53020053
2-(4-methyl-1-oxophthalazin-2-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 51208453
N-(3-ethylphenyl)-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
CID 46583999
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(3-methoxyphenyl)acetamide
CID 46584174
2-(3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-quinolin-5-ylacetamide
CID 16675465
2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53156568
2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53199336

Frequently Asked Questions

What is the IUPAC name of 2-(9-fluoro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-(9-fluoro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(3-methylsulfanylphenyl)acetamide (CID 53073700) is 2-(9-fluoro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-(9-fluoro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-(9-fluoro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)Cn2nc3c4cc(F)ccc4ncn3c2=O)c1.
What is the InChIKey of 2-(9-fluoro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is QJXJBXQHKFKTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2S/c1-27-13-4-2-3-12(8-13)21-16(25)9-24-18(26)23-10-20-15-6-5-11(19)7-14(15)17(23)22-24/h2-8,10H,9H2,1H3,(H,21,25).
What are the key properties of 2-(9-fluoro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(3-methylsulfanylphenyl)acetamide?
2-(9-fluoro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 383.41 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-fluoro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 53073700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).