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

C17H18FN5O3S — CID 135656087

IUPAC2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1
InChIInChI=1S/C17H18FN5O3S/c1-26-8-2-7-19-14(24)10-27-16-21-15-13(9-20-23(15)17(25)22-16)11-3-5-12(18)6-4-11/h3-6,9H,2,7-8,10H2,1H3,(H,19,24)(H,21,22,25)
InChIKeyNWHXULACHAFIQH-UHFFFAOYSA-N
MW391.43 g/mol
LogP1.47
Rot. Bonds8

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

2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide (PubChem CID 135656087) has the molecular formula C17H18FN5O3S and a molecular weight of 391.43 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-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
PubChem CID135656087
Molecular FormulaC17H18FN5O3S
Molecular Weight391.43 g/mol
Exact Mass391.11
IUPAC Name2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1
InChIInChI=1S/C17H18FN5O3S/c1-26-8-2-7-19-14(24)10-27-16-21-15-13(9-20-23(15)17(25)22-16)11-3-5-12(18)6-4-11/h3-6,9H,2,7-8,10H2,1H3,(H,19,24)(H,21,22,25)
InChIKeyNWHXULACHAFIQH-UHFFFAOYSA-N
XLogP1.47
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-6-[(4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136245059
5-chloro-6-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136245286
5-chloro-6-[[8-(4-methylphenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136249346
N-(4-fluorobenzyl)-2-((7-methyl-4-oxo-8-phenyl-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl)thio)acetamide
CID 135954235
3-[(1-methyl-4-phenylpyrazol-3-yl)carbamoylamino]-N-propylpropanamide
CID 119045047
1-[2-(3-fluorophenyl)ethyl]-3-(1-methyl-4-phenyl-1H-pyrazol-3-yl)urea
CID 119045036
2-((2-fluorobenzyl)thio)-8-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656075
N-[2-(4-chlorophenyl)ethyl]-2-{[8-(4-fluorophenyl)-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}acetamide
CID 135656080
8-(4-fluorophenyl)-2-prop-2-ynylthio-3H-pyrazolo[1,5-c]1,3,5-triazin-4-one
CID 135656083
2-((4-fluorobenzyl)thio)-8-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656084
8-(4-fluorophenyl)-2-((3-(trifluoromethyl)benzyl)thio)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656085
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

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-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide (CID 135656087) is 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(3-methoxypropyl)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-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1.
What is the InChIKey of 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?
The InChIKey is NWHXULACHAFIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O3S/c1-26-8-2-7-19-14(24)10-27-16-21-15-13(9-20-23(15)17(25)22-16)11-3-5-12(18)6-4-11/h3-6,9H,2,7-8,10H2,1H3,(H,19,24)(H,21,22,25).
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-(3-methoxypropyl)acetamide?
2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide has a molecular weight of 391.43 g/mol, XLogP of 1.47, 8 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-(3-methoxypropyl)acetamide is sourced from PubChem (CID 135656087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).