8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C14H9FN4OS — CID 135656083

IUPAC8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC#CCSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1
InChIInChI=1S/C14H9FN4OS/c1-2-7-21-13-17-12-11(8-16-19(12)14(20)18-13)9-3-5-10(15)6-4-9/h1,3-6,8H,7H2,(H,17,18,20)
InChIKeyAJWAAZGYCFPHNH-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.95
Rot. Bonds3

About 8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 135656083) has the molecular formula C14H9FN4OS and a molecular weight of 300.32 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID135656083
Molecular FormulaC14H9FN4OS
Molecular Weight300.32 g/mol
Exact Mass300.05
IUPAC Name8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC#CCSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1
InChIInChI=1S/C14H9FN4OS/c1-2-7-21-13-17-12-11(8-16-19(12)14(20)18-13)9-3-5-10(15)6-4-9/h1,3-6,8H,7H2,(H,17,18,20)
InChIKeyAJWAAZGYCFPHNH-UHFFFAOYSA-N
XLogP1.95
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
2,4-Dihydroxy-8-phenylpyrazolo[1,5-a]-1,3,5-triazine
CID 135789668
8-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione
CID 136219282
8-(4-fluorophenyl)-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione
CID 136260510
5-amino-N-methyl-4-phenylpyrazole-1-carboxamide
CID 13835016
2-((4-chlorobenzyl)thio)-8-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656074
2-((2-fluorobenzyl)thio)-8-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656075
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
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

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 135656083) is 8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is C#CCSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1.
What is the InChIKey of 8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is AJWAAZGYCFPHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN4OS/c1-2-7-21-13-17-12-11(8-16-19(12)14(20)18-13)9-3-5-10(15)6-4-9/h1,3-6,8H,7H2,(H,17,18,20).
What are the key properties of 8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 300.32 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 135656083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).