N-[(4-fluorophenyl)methyl]-2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide

C20H15F2N5O2S — CID 27372218

IUPACN-[(4-fluorophenyl)methyl]-2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)c2cc(-c3ccc(F)cc3)nn12)NCc1ccc(F)cc1
InChIInChI=1S/C20H15F2N5O2S/c21-14-5-1-12(2-6-14)10-23-18(28)11-30-20-25-24-19(29)17-9-16(26-27(17)20)13-3-7-15(22)8-4-13/h1-9H,10-11H2,(H,23,28)(H,24,29)
InChIKeyBPIVRIDVSMVDQV-UHFFFAOYSA-N
MW427.44 g/mol
LogP2.77
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide

N-[(4-fluorophenyl)methyl]-2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide (PubChem CID 27372218) has the molecular formula C20H15F2N5O2S and a molecular weight of 427.44 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
PubChem CID27372218
Molecular FormulaC20H15F2N5O2S
Molecular Weight427.44 g/mol
Exact Mass427.09
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)c2cc(-c3ccc(F)cc3)nn12)NCc1ccc(F)cc1
InChIInChI=1S/C20H15F2N5O2S/c21-14-5-1-12(2-6-14)10-23-18(28)11-30-20-25-24-19(29)17-9-16(26-27(17)20)13-3-7-15(22)8-4-13/h1-9H,10-11H2,(H,23,28)(H,24,29)
InChIKeyBPIVRIDVSMVDQV-UHFFFAOYSA-N
XLogP2.77
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide (CID 27372218) is N-[(4-fluorophenyl)methyl]-2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide is O=C(CSc1n[nH]c(=O)c2cc(-c3ccc(F)cc3)nn12)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide?
The InChIKey is BPIVRIDVSMVDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O2S/c21-14-5-1-12(2-6-14)10-23-18(28)11-30-20-25-24-19(29)17-9-16(26-27(17)20)13-3-7-15(22)8-4-13/h1-9H,10-11H2,(H,23,28)(H,24,29).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide has a molecular weight of 427.44 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide is sourced from PubChem (CID 27372218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).