N-[(4-fluorophenyl)methyl]-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide

C21H18FN5O2S — CID 135954235

IUPACN-[(4-fluorophenyl)methyl]-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide
SMILESCc1nn2c(=O)[nH]c(SCC(=O)NCc3ccc(F)cc3)nc2c1-c1ccccc1
InChIInChI=1S/C21H18FN5O2S/c1-13-18(15-5-3-2-4-6-15)19-24-20(25-21(29)27(19)26-13)30-12-17(28)23-11-14-7-9-16(22)10-8-14/h2-10H,11-12H2,1H3,(H,23,28)(H,24,25,29)
InChIKeyQDAPSXILZNHYGN-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.94
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide

N-[(4-fluorophenyl)methyl]-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide (PubChem CID 135954235) has the molecular formula C21H18FN5O2S and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide
PubChem CID135954235
Molecular FormulaC21H18FN5O2S
Molecular Weight423.47 g/mol
Exact Mass423.12
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide
SMILESCc1nn2c(=O)[nH]c(SCC(=O)NCc3ccc(F)cc3)nc2c1-c1ccccc1
InChIInChI=1S/C21H18FN5O2S/c1-13-18(15-5-3-2-4-6-15)19-24-20(25-21(29)27(19)26-13)30-12-17(28)23-11-14-7-9-16(22)10-8-14/h2-10H,11-12H2,1H3,(H,23,28)(H,24,25,29)
InChIKeyQDAPSXILZNHYGN-UHFFFAOYSA-N
XLogP2.94
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.94
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-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide (CID 135954235) is N-[(4-fluorophenyl)methyl]-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide is Cc1nn2c(=O)[nH]c(SCC(=O)NCc3ccc(F)cc3)nc2c1-c1ccccc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide?
The InChIKey is QDAPSXILZNHYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S/c1-13-18(15-5-3-2-4-6-15)19-24-20(25-21(29)27(19)26-13)30-12-17(28)23-11-14-7-9-16(22)10-8-14/h2-10H,11-12H2,1H3,(H,23,28)(H,24,25,29).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide has a molecular weight of 423.47 g/mol, XLogP of 2.94, 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-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135954235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).