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

C14H13N5O2S — CID 135954225

IUPAC2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide
SMILESCc1nn2c(=O)[nH]c(SCC(N)=O)nc2c1-c1ccccc1
InChIInChI=1S/C14H13N5O2S/c1-8-11(9-5-3-2-4-6-9)12-16-13(22-7-10(15)20)17-14(21)19(12)18-8/h2-6H,7H2,1H3,(H2,15,20)(H,16,17,21)
InChIKeyAOLXYGUFDICJDP-UHFFFAOYSA-N
MW315.36 g/mol
LogP0.97
Rot. Bonds4

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

2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide (PubChem CID 135954225) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is 2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide
PubChem CID135954225
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC Name2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide
SMILESCc1nn2c(=O)[nH]c(SCC(N)=O)nc2c1-c1ccccc1
InChIInChI=1S/C14H13N5O2S/c1-8-11(9-5-3-2-4-6-9)12-16-13(22-7-10(15)20)17-14(21)19(12)18-8/h2-6H,7H2,1H3,(H2,15,20)(H,16,17,21)
InChIKeyAOLXYGUFDICJDP-UHFFFAOYSA-N
XLogP0.97
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-Methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-ol
CID 135459218
5-Methyl-3-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
CID 135875693
2-[(2-{[1-methyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]amino}-2-oxoethyl)thio]acetic acid
CID 2740924
2-(5-amino-3-methyl-1H-pyrazol-1-yl)-6-phenylpyrimidin-4(3H)-one
CID 135876314
6-[[7-(4-tert-butylphenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-5-chloro-1H-pyrimidine-2,4-dione
CID 136240259
5-chloro-6-[[7-(4-methylphenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136241612
5-chloro-6-[[4-oxo-7-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136245282
N-[5-methyl-2-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-3-yl]acetamide
CID 162667544
2-methyl-7-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 135590621
7-Methyl-2-phenylpyrazolo[1,5-a]pyrimidin-5-ol
CID 135418889
7-(4-methylphenyl)-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione
CID 135447730
4-benzylimino-7-methyl-1H-pyrazolo[1,5-c][1,3,5]thiadiazin-2-one
CID 135496138

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide (CID 135954225) is 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 2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide?
The canonical SMILES for 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(N)=O)nc2c1-c1ccccc1.
What is the InChIKey of 2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide?
The InChIKey is AOLXYGUFDICJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c1-8-11(9-5-3-2-4-6-9)12-16-13(22-7-10(15)20)17-14(21)19(12)18-8/h2-6H,7H2,1H3,(H2,15,20)(H,16,17,21).
What are the key properties of 2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide?
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 315.36 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 135954225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).