2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C18H18FN5O3S — CID 135656096

IUPAC2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1)NCC1CCCO1
InChIInChI=1S/C18H18FN5O3S/c19-12-5-3-11(4-6-12)14-9-21-24-16(14)22-17(23-18(24)26)28-10-15(25)20-8-13-2-1-7-27-13/h3-6,9,13H,1-2,7-8,10H2,(H,20,25)(H,22,23,26)
InChIKeyGARVBVVVDXNAJX-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.61
Rot. Bonds6

About 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 135656096) has the molecular formula C18H18FN5O3S and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID135656096
Molecular FormulaC18H18FN5O3S
Molecular Weight403.44 g/mol
Exact Mass403.11
IUPAC Name2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1)NCC1CCCO1
InChIInChI=1S/C18H18FN5O3S/c19-12-5-3-11(4-6-12)14-9-21-24-16(14)22-17(23-18(24)26)28-10-15(25)20-8-13-2-1-7-27-13/h3-6,9,13H,1-2,7-8,10H2,(H,20,25)(H,22,23,26)
InChIKeyGARVBVVVDXNAJX-UHFFFAOYSA-N
XLogP1.61
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-((7-methyl-4-oxo-8-phenyl-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 135954238
2-{[8-(4-fluorophenyl)-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}-N-(3-methoxypropyl)acetamide
CID 135656087
N-(4-fluorobenzyl)-2-{[8-(4-fluorophenyl)-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}acetamide
CID 135656089
N-(2-fluorobenzyl)-2-{[8-(4-fluorophenyl)-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}acetamide
CID 135656091
2-{[8-(4-fluorophenyl)-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}-N-(2,2,2-trifluoroethyl)acetamide
CID 135656093
2-{[8-(4-fluorophenyl)-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}-N-(thiophen-2-ylmethyl)acetamide
CID 135656094
8-(4-fluorophenyl)-2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656097
8-(4-fluorophenyl)-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656104
Ethyl {[8-(4-fluorophenyl)-4-hydroxypyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}acetate
CID 135656106
N-[(2S)-tetrahydrofuran-2-ylmethyl]-N'-{1-[2-(trifluoromethyl)benzyl]-1H-pyrazol-5-yl}urea
CID 118765535
N-(tetrahydrofuran-2-ylmethyl)-N'-{1-[2-(trifluoromethyl)benzyl]-1H-pyrazol-5-yl}urea
CID 118766022
N-[(2R)-tetrahydrofuran-2-ylmethyl]-N'-{1-[2-(trifluoromethyl)benzyl]-1H-pyrazol-5-yl}urea
CID 118792442

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 135656096) is 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is O=C(CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1)NCC1CCCO1.
What is the InChIKey of 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is GARVBVVVDXNAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3S/c19-12-5-3-11(4-6-12)14-9-21-24-16(14)22-17(23-18(24)26)28-10-15(25)20-8-13-2-1-7-27-13/h3-6,9,13H,1-2,7-8,10H2,(H,20,25)(H,22,23,26).
What are the key properties of 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 403.44 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 135656096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).