N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-phenylacetamide

C20H18FN5O2S — CID 162670458

IUPACN-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIInChI=1S/C20H18FN5O2S/c21-14-7-8-16-15(12-14)18(28)25(19-23-24-20(29)26(16)19)10-4-9-22-17(27)11-13-5-2-1-3-6-13/h1-3,5-8,12H,4,9-11H2,(H,22,27)(H,24,29)
InChIKeyZJAJTDFDSZMRDT-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.59
Rot. Bonds6

About N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-phenylacetamide

N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-phenylacetamide (PubChem CID 162670458) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-phenylacetamide
PubChem CID162670458
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC NameN-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIInChI=1S/C20H18FN5O2S/c21-14-7-8-16-15(12-14)18(28)25(19-23-24-20(29)26(16)19)10-4-9-22-17(27)11-13-5-2-1-3-6-13/h1-3,5-8,12H,4,9-11H2,(H,22,27)(H,24,29)
InChIKeyZJAJTDFDSZMRDT-UHFFFAOYSA-N
XLogP2.59
TPSA84.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-iodophenyl)acetamide
CID 170411785
N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 162655709
N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-piperidin-4-ylacetamide
CID 162659561
7-(dimethylamino)-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 162644184
2-(4-fluorophenyl)-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]acetamide
CID 110419711
N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide
CID 4215513
2-phenyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 4289931
4-butyl-9-fluoro-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 170410596
3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide
CID 20880872
N-(2,5-difluorophenyl)-2-[1,5-dioxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
CID 50768813
4-benzyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione
CID 1243921
2-[[6-fluoro-4-hydroxy-2-oxo-1-(3-phenylpropyl)quinoline-3-carbonyl]amino]acetic acid
CID 70316747

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-phenylacetamide?
The IUPAC name of N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-phenylacetamide (CID 162670458) is N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-phenylacetamide.
What is the SMILES notation for N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-phenylacetamide?
The canonical SMILES for N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-phenylacetamide is O=C(Cc1ccccc1)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12.
What is the InChIKey of N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-phenylacetamide?
The InChIKey is ZJAJTDFDSZMRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c21-14-7-8-16-15(12-14)18(28)25(19-23-24-20(29)26(16)19)10-4-9-22-17(27)11-13-5-2-1-3-6-13/h1-3,5-8,12H,4,9-11H2,(H,22,27)(H,24,29).
What are the key properties of N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-phenylacetamide?
N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-phenylacetamide has a molecular weight of 411.46 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-phenylacetamide is sourced from PubChem (CID 162670458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).