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

C21H17FN6O2S — CID 162663133

IUPAC2-(4-cyanophenyl)-N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]acetamide
SMILESN#Cc1ccc(CC(=O)NCCCn2c(=O)c3cc(F)ccc3n3c(=S)[nH]nc23)cc1
InChIInChI=1S/C21H17FN6O2S/c22-15-6-7-17-16(11-15)19(30)27(20-25-26-21(31)28(17)20)9-1-8-24-18(29)10-13-2-4-14(12-23)5-3-13/h2-7,11H,1,8-10H2,(H,24,29)(H,26,31)
InChIKeyOCVKYBDQGXTDAN-UHFFFAOYSA-N
MW436.47 g/mol
LogP2.47
Rot. Bonds6

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

2-(4-cyanophenyl)-N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]acetamide (PubChem CID 162663133) has the molecular formula C21H17FN6O2S and a molecular weight of 436.47 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(4-cyanophenyl)-N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]acetamide
PubChem CID162663133
Molecular FormulaC21H17FN6O2S
Molecular Weight436.47 g/mol
Exact Mass436.11
IUPAC Name2-(4-cyanophenyl)-N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]acetamide
SMILESN#Cc1ccc(CC(=O)NCCCn2c(=O)c3cc(F)ccc3n3c(=S)[nH]nc23)cc1
InChIInChI=1S/C21H17FN6O2S/c22-15-6-7-17-16(11-15)19(30)27(20-25-26-21(31)28(17)20)9-1-8-24-18(29)10-13-2-4-14(12-23)5-3-13/h2-7,11H,1,8-10H2,(H,24,29)(H,26,31)
InChIKeyOCVKYBDQGXTDAN-UHFFFAOYSA-N
XLogP2.47
TPSA107.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]acetamide?
The IUPAC name of 2-(4-cyanophenyl)-N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]acetamide (CID 162663133) is 2-(4-cyanophenyl)-N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]acetamide.
What is the SMILES notation for 2-(4-cyanophenyl)-N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]acetamide?
The canonical SMILES for 2-(4-cyanophenyl)-N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]acetamide is N#Cc1ccc(CC(=O)NCCCn2c(=O)c3cc(F)ccc3n3c(=S)[nH]nc23)cc1.
What is the InChIKey of 2-(4-cyanophenyl)-N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]acetamide?
The InChIKey is OCVKYBDQGXTDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O2S/c22-15-6-7-17-16(11-15)19(30)27(20-25-26-21(31)28(17)20)9-1-8-24-18(29)10-13-2-4-14(12-23)5-3-13/h2-7,11H,1,8-10H2,(H,24,29)(H,26,31).
What are the key properties of 2-(4-cyanophenyl)-N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]acetamide?
2-(4-cyanophenyl)-N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]acetamide has a molecular weight of 436.47 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]acetamide is sourced from PubChem (CID 162663133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).