8-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C19H14F2N4OS — CID 136949738

IUPAC8-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCc3ccccc3F)nc2c1-c1ccc(F)cc1
InChIInChI=1S/C19H14F2N4OS/c1-11-16(12-6-8-14(20)9-7-12)17-22-18(23-19(26)25(17)24-11)27-10-13-4-2-3-5-15(13)21/h2-9H,10H2,1H3,(H,22,23,26)
InChIKeyPWVXFPWHLJJQRR-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.96
Rot. Bonds4

About 8-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

8-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 136949738) has the molecular formula C19H14F2N4OS and a molecular weight of 384.41 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID136949738
Molecular FormulaC19H14F2N4OS
Molecular Weight384.41 g/mol
Exact Mass384.09
IUPAC Name8-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCc3ccccc3F)nc2c1-c1ccc(F)cc1
InChIInChI=1S/C19H14F2N4OS/c1-11-16(12-6-8-14(20)9-7-12)17-22-18(23-19(26)25(17)24-11)27-10-13-4-2-3-5-15(13)21/h2-9H,10H2,1H3,(H,22,23,26)
InChIKeyPWVXFPWHLJJQRR-UHFFFAOYSA-N
XLogP3.96
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Fluorophenyl)-3-[4-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)-3-pyrazolyl]urea
CID 2810695
1-(2,4-Difluorophenyl)-3-[4-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea
CID 2810118
1-[4-(4-Fluorophenyl)-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-phenyl-urea
CID 2810694
7-methyl-8-phenyl-2,2-bis(trifluoromethyl)-2,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4(1H)-one
CID 1242571
2,7-Diphenylpyrazolo[1,5-c][1,3,5]thiadiazin-4-one
CID 11109513
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
5-chloro-6-[[7-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136224176
1-(3,5-Difluorophenyl)-3-(1-methyl-3-phenylpyrazol-5-yl)urea
CID 162644767
1-(4-Tert-butylphenyl)-3-[2-[4-(trifluoromethyl)phenyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea
CID 172445503
4H-Pyrazolo[3,4-d][1,3]thiazin-6-amine, 3-methyl-4-phenyl-1-(phenylacetyl)-
CID 376455
7-methyl-2,8-diphenyl-1H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 166606433
S-methyl 5-amino-3-methyl-4-phenylpyrazole-1-carbothioate
CID 13835021

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 136949738) is 8-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1nn2c(=O)[nH]c(SCc3ccccc3F)nc2c1-c1ccc(F)cc1.
What is the InChIKey of 8-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is PWVXFPWHLJJQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4OS/c1-11-16(12-6-8-14(20)9-7-12)17-22-18(23-19(26)25(17)24-11)27-10-13-4-2-3-5-15(13)21/h2-9H,10H2,1H3,(H,22,23,26).
What are the key properties of 8-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 384.41 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 136949738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).